(E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one

C24H38N2O3 — CID 146188172

IUPAC(E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one
SMILESC=CC(=O)C(C)C1C(C(C)C(=O)C(=C)CN(C)C)C1N(C)C/C=C/C(=O)C(C)C
InChIInChI=1S/C24H38N2O3/c1-10-19(27)17(5)21-22(18(6)24(29)16(4)14-25(7)8)23(21)26(9)13-11-12-20(28)15(2)3/h10-12,15,17-18,21-23H,1,4,13-14H2,2-3,5-9H3/b12-11+
InChIKeyVIPCGJXYKFRFAM-VAWYXSNFSA-N
MW402.58 g/mol
LogP3.03
Rot. Bonds13

About (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one

(E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one (PubChem CID 146188172) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one
PubChem CID146188172
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Name(E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one
SMILESC=CC(=O)C(C)C1C(C(C)C(=O)C(=C)CN(C)C)C1N(C)C/C=C/C(=O)C(C)C
InChIInChI=1S/C24H38N2O3/c1-10-19(27)17(5)21-22(18(6)24(29)16(4)14-25(7)8)23(21)26(9)13-11-12-20(28)15(2)3/h10-12,15,17-18,21-23H,1,4,13-14H2,2-3,5-9H3/b12-11+
InChIKeyVIPCGJXYKFRFAM-VAWYXSNFSA-N
XLogP3.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one with MolForge

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Related Compounds

(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one
CID 161106625
N-ethyl-N-methyl-2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetamide
CID 135165456
2-[(dimethylamino)methyl]-4-methylhex-1-en-3-one
CID 166698667
N,N,4-trimethyl-2,3-dimethylidenepentan-1-amine
CID 166698582
N-hydroxy-2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetamide
CID 167020342
(E)-6-bromo-2-methylhex-4-en-3-one;ethane
CID 168909812
(E)-7-methyl-6-oxooct-4-enoic acid
CID 176584292
(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide
CID 163774916
(E)-2-methyl-6-[methyl-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]amino]hex-4-en-3-one
CID 142388339
propan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 143826764
7-methyl-6-oxooct-4-enal
CID 131863005
(E)-4-[cyclobutyl(methyl)amino]but-2-enoic acid
CID 71209049

Frequently Asked Questions

What is the IUPAC name of (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one?
The IUPAC name of (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one (CID 146188172) is (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one.
What is the SMILES notation for (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one?
The canonical SMILES for (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one is C=CC(=O)C(C)C1C(C(C)C(=O)C(=C)CN(C)C)C1N(C)C/C=C/C(=O)C(C)C.
What is the InChIKey of (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one?
The InChIKey is VIPCGJXYKFRFAM-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-10-19(27)17(5)21-22(18(6)24(29)16(4)14-25(7)8)23(21)26(9)13-11-12-20(28)15(2)3/h10-12,15,17-18,21-23H,1,4,13-14H2,2-3,5-9H3/b12-11+.
What are the key properties of (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one?
(E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one has a molecular weight of 402.58 g/mol, XLogP of 3.03, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one is sourced from PubChem (CID 146188172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).