(E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-[3-methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one

C176H304F6N34O23 — CID 158540708

IUPAC(E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-[3-methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one
SMILESC=C(CCC)C(=O)N1CCN(C(C)C)CC1.C=CC(=O)N1CCN(C(C)C)C(=O)C1.C=CC(=O)N1CCN(C(C)C)C(C(=O)OC)C1.C=CC(=O)N1CCN(C(C)C)C(C)(C(F)(F)F)C1.C=CC(=O)N1CCN(C(C)C)C(C)(C)C1.C=CC(=O)N1CCN(C(C)C)C(C)C1.C=CC(=O)N1CCN(C(C)C)C(CF)C1.C=CC(=O)N1CCN(C(C)C)C(CN(C)C)C1.C=CC(=O)N1CCN(C(C)C)C(F)C1.C=CC(=O)N1CCN(C(C)C)C(O)C1.C=CC(=O)N1CCN(C(C)C)C2(COC2)C1.C=CC(=O)N1CCN(C(C)C)CC1C(=O)O.C=CC(=O)N1CCN(C(C)C)CC1C(N)=O.CC(C)N1CCN(C(=O)/C(F)=C/CN(C)C)CC1C.[C-]#[N+]/C(=C/C1CC1)C(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C14H26FN3O.C14H21N3O.C13H25N3O.C13H24N2O.C12H19F3N2O.C12H20N2O3.C12H20N2O2.C12H22N2O.C11H19FN2O.C11H19N3O2.C11H18N2O3.C11H20N2O.C10H17FN2O.C10H18N2O2.C10H16N2O2/c1-11(2)18-9-8-17(10-12(18)3)14(19)13(15)6-7-16(4)5;1-11(2)16-6-8-17(9-7-16)14(18)13(15-3)10-12-4-5-12;1-6-13(17)15-7-8-16(11(2)3)12(10-15)9-14(4)5;1-5-6-12(4)13(16)15-9-7-14(8-10-15)11(2)3;1-5-10(18)16-6-7-17(9(2)3)11(4,8-16)12(13,14)15;1-5-11(15)13-6-7-14(9(2)3)10(8-13)12(16)17-4;1-4-11(15)13-5-6-14(10(2)3)12(7-13)8-16-9-12;1-6-11(15)13-7-8-14(10(2)3)12(4,5)9-13;1-4-11(15)13-5-6-14(9(2)3)10(7-12)8-13;1-4-10(15)14-6-5-13(8(2)3)7-9(14)11(12)16;1-4-10(14)13-6-5-12(8(2)3)7-9(13)11(15)16;1-5-11(14)12-6-7-13(9(2)3)10(4)8-12;1-4-10(14)12-5-6-13(8(2)3)9(11)7-12;2*1-4-9(13)11-5-6-12(8(2)3)10(14)7-11/h6,11-12H,7-10H2,1-5H3;10-12H,4-9H2,1-2H3;6,11-12H,1,7-10H2,2-5H3;11H,4-10H2,1-3H3;5,9H,1,6-8H2,2-4H3;5,9-10H,1,6-8H2,2-4H3;4,10H,1,5-9H2,2-3H3;6,10H,1,7-9H2,2-5H3;4,9-10H,1,5-8H2,2-3H3;4,8-9H,1,5-7H2,2-3H3,(H2,12,16);4,8-9H,1,5-7H2,2-3H3,(H,15,16);5,9-10H,1,6-8H2,2-4H3;4,8-9H,1,5-7H2,2-3H3;4,8,10,14H,1,5-7H2,2-3H3;4,8H,1,5-7H2,2-3H3/b13-6-;13-10+;;;;;;;;;;;;;
InChIKeyHOMDEGUUCSWDBM-RWUVKITJSA-N
MW3378.57 g/mol
LogP13.20
Rot. Bonds41

About (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-[3-methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one

(E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-[3-methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one (PubChem CID 158540708) has the molecular formula C176H304F6N34O23 and a molecular weight of 3378.57 g/mol. Its IUPAC name is (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-[3-methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one.

Molecular Properties

Compound Name(E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-[3-methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one
PubChem CID158540708
Molecular FormulaC176H304F6N34O23
Molecular Weight3378.57 g/mol
Exact Mass3376.36
IUPAC Name(E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-[3-methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one
SMILESC=C(CCC)C(=O)N1CCN(C(C)C)CC1.C=CC(=O)N1CCN(C(C)C)C(=O)C1.C=CC(=O)N1CCN(C(C)C)C(C(=O)OC)C1.C=CC(=O)N1CCN(C(C)C)C(C)(C(F)(F)F)C1.C=CC(=O)N1CCN(C(C)C)C(C)(C)C1.C=CC(=O)N1CCN(C(C)C)C(C)C1.C=CC(=O)N1CCN(C(C)C)C(CF)C1.C=CC(=O)N1CCN(C(C)C)C(CN(C)C)C1.C=CC(=O)N1CCN(C(C)C)C(F)C1.C=CC(=O)N1CCN(C(C)C)C(O)C1.C=CC(=O)N1CCN(C(C)C)C2(COC2)C1.C=CC(=O)N1CCN(C(C)C)CC1C(=O)O.C=CC(=O)N1CCN(C(C)C)CC1C(N)=O.CC(C)N1CCN(C(=O)/C(F)=C/CN(C)C)CC1C.[C-]#[N+]/C(=C/C1CC1)C(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C14H26FN3O.C14H21N3O.C13H25N3O.C13H24N2O.C12H19F3N2O.C12H20N2O3.C12H20N2O2.C12H22N2O.C11H19FN2O.C11H19N3O2.C11H18N2O3.C11H20N2O.C10H17FN2O.C10H18N2O2.C10H16N2O2/c1-11(2)18-9-8-17(10-12(18)3)14(19)13(15)6-7-16(4)5;1-11(2)16-6-8-17(9-7-16)14(18)13(15-3)10-12-4-5-12;1-6-13(17)15-7-8-16(11(2)3)12(10-15)9-14(4)5;1-5-6-12(4)13(16)15-9-7-14(8-10-15)11(2)3;1-5-10(18)16-6-7-17(9(2)3)11(4,8-16)12(13,14)15;1-5-11(15)13-6-7-14(9(2)3)10(8-13)12(16)17-4;1-4-11(15)13-5-6-14(10(2)3)12(7-13)8-16-9-12;1-6-11(15)13-7-8-14(10(2)3)12(4,5)9-13;1-4-11(15)13-5-6-14(9(2)3)10(7-12)8-13;1-4-10(15)14-6-5-13(8(2)3)7-9(14)11(12)16;1-4-10(14)13-6-5-12(8(2)3)7-9(13)11(15)16;1-5-11(14)12-6-7-13(9(2)3)10(4)8-12;1-4-10(14)12-5-6-13(8(2)3)9(11)7-12;2*1-4-9(13)11-5-6-12(8(2)3)10(14)7-11/h6,11-12H,7-10H2,1-5H3;10-12H,4-9H2,1-2H3;6,11-12H,1,7-10H2,2-5H3;11H,4-10H2,1-3H3;5,9H,1,6-8H2,2-4H3;5,9-10H,1,6-8H2,2-4H3;4,10H,1,5-9H2,2-3H3;6,10H,1,7-9H2,2-5H3;4,9-10H,1,5-8H2,2-3H3;4,8-9H,1,5-7H2,2-3H3,(H2,12,16);4,8-9H,1,5-7H2,2-3H3,(H,15,16);5,9-10H,1,6-8H2,2-4H3;4,8-9H,1,5-7H2,2-3H3;4,8,10,14H,1,5-7H2,2-3H3;4,8H,1,5-7H2,2-3H3/b13-6-;13-10+;;;;;;;;;;;;;
InChIKeyHOMDEGUUCSWDBM-RWUVKITJSA-N
XLogP13.20
TPSA517.31 Ų
H-Bond Donors3
H-Bond Acceptors38
Rotatable Bonds41
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003378.57
LogP ≤ 513.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-[3-methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-[3-methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one?
The IUPAC name of (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-[3-methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one (CID 158540708) is (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-[3-methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one.
What is the SMILES notation for (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-[3-methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one?
The canonical SMILES for (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-[3-methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one is C=C(CCC)C(=O)N1CCN(C(C)C)CC1.C=CC(=O)N1CCN(C(C)C)C(=O)C1.C=CC(=O)N1CCN(C(C)C)C(C(=O)OC)C1.C=CC(=O)N1CCN(C(C)C)C(C)(C(F)(F)F)C1.C=CC(=O)N1CCN(C(C)C)C(C)(C)C1.C=CC(=O)N1CCN(C(C)C)C(C)C1.C=CC(=O)N1CCN(C(C)C)C(CF)C1.C=CC(=O)N1CCN(C(C)C)C(CN(C)C)C1.C=CC(=O)N1CCN(C(C)C)C(F)C1.C=CC(=O)N1CCN(C(C)C)C(O)C1.C=CC(=O)N1CCN(C(C)C)C2(COC2)C1.C=CC(=O)N1CCN(C(C)C)CC1C(=O)O.C=CC(=O)N1CCN(C(C)C)CC1C(N)=O.CC(C)N1CCN(C(=O)/C(F)=C/CN(C)C)CC1C.[C-]#[N+]/C(=C/C1CC1)C(=O)N1CCN(C(C)C)CC1.
What is the InChIKey of (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-[3-methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one?
The InChIKey is HOMDEGUUCSWDBM-RWUVKITJSA-N. The full InChI is InChI=1S/C14H26FN3O.C14H21N3O.C13H25N3O.C13H24N2O.C12H19F3N2O.C12H20N2O3.C12H20N2O2.C12H22N2O.C11H19FN2O.C11H19N3O2.C11H18N2O3.C11H20N2O.C10H17FN2O.C10H18N2O2.C10H16N2O2/c1-11(2)18-9-8-17(10-12(18)3)14(19)13(15)6-7-16(4)5;1-11(2)16-6-8-17(9-7-16)14(18)13(15-3)10-12-4-5-12;1-6-13(17)15-7-8-16(11(2)3)12(10-15)9-14(4)5;1-5-6-12(4)13(16)15-9-7-14(8-10-15)11(2)3;1-5-10(18)16-6-7-17(9(2)3)11(4,8-16)12(13,14)15;1-5-11(15)13-6-7-14(9(2)3)10(8-13)12(16)17-4;1-4-11(15)13-5-6-14(10(2)3)12(7-13)8-16-9-12;1-6-11(15)13-7-8-14(10(2)3)12(4,5)9-13;1-4-11(15)13-5-6-14(9(2)3)10(7-12)8-13;1-4-10(15)14-6-5-13(8(2)3)7-9(14)11(12)16;1-4-10(14)13-6-5-12(8(2)3)7-9(13)11(15)16;1-5-11(14)12-6-7-13(9(2)3)10(4)8-12;1-4-10(14)12-5-6-13(8(2)3)9(11)7-12;2*1-4-9(13)11-5-6-12(8(2)3)10(14)7-11/h6,11-12H,7-10H2,1-5H3;10-12H,4-9H2,1-2H3;6,11-12H,1,7-10H2,2-5H3;11H,4-10H2,1-3H3;5,9H,1,6-8H2,2-4H3;5,9-10H,1,6-8H2,2-4H3;4,10H,1,5-9H2,2-3H3;6,10H,1,7-9H2,2-5H3;4,9-10H,1,5-8H2,2-3H3;4,8-9H,1,5-7H2,2-3H3,(H2,12,16);4,8-9H,1,5-7H2,2-3H3,(H,15,16);5,9-10H,1,6-8H2,2-4H3;4,8-9H,1,5-7H2,2-3H3;4,8,10,14H,1,5-7H2,2-3H3;4,8H,1,5-7H2,2-3H3/b13-6-;13-10+;;;;;;;;;;;;;.
What are the key properties of (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-[3-methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one?
(E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-[3-methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one has a molecular weight of 3378.57 g/mol, XLogP of 13.20, 41 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;1-(3-methyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-[3-methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one is sourced from PubChem (CID 158540708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).