[4-(azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;4-benzylbenzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate

C151H168Cl2N14O13 — CID 160807773

IUPAC[4-(azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;4-benzylbenzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate
SMILESCC(C)(C)OC(=O)N1CCNCC1.CC(Cl)OC(=O)Cl.CC1CN(C(c2ccccc2)c2ccccc2)C1.O=C(O)c1ccc(Cc2ccccc2)cc1.O=C(O)c1ccccc1.O=C(c1ccc(Cc2ccccc2)cc1)N1CCN(C2CN(C(=O)c3ccccc3)C2)CC1.O=C(c1ccc(Cc2ccccc2)cc1)N1CCN(C2CN(C(c3ccccc3)c3ccccc3)C2)CC1.O=C(c1ccc(Cc2ccccc2)cc1)N1CCN(C2CNC2)CC1.O=C(c1ccc(Cc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C34H35N3O.C28H29N3O2.C21H25N3O.C18H20N2O.C17H19N.C14H12O2.C9H18N2O2.C7H6O2.C3H4Cl2O2/c38-34(31-18-16-28(17-19-31)24-27-10-4-1-5-11-27)36-22-20-35(21-23-36)32-25-37(26-32)33(29-12-6-2-7-13-29)30-14-8-3-9-15-30;32-27(25-13-11-23(12-14-25)19-22-7-3-1-4-8-22)30-17-15-29(16-18-30)26-20-31(21-26)28(33)24-9-5-2-6-10-24;25-21(24-12-10-23(11-13-24)20-15-22-16-20)19-8-6-18(7-9-19)14-17-4-2-1-3-5-17;21-18(20-12-10-19-11-13-20)17-8-6-16(7-9-17)14-15-4-2-1-3-5-15;1-14-12-18(13-14)17(15-8-4-2-5-9-15)16-10-6-3-7-11-16;15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-7(9)6-4-2-1-3-5-6;1-2(4)7-3(5)6/h1-19,32-33H,20-26H2;1-14,26H,15-21H2;1-9,20,22H,10-16H2;1-9,19H,10-14H2;2-11,14,17H,12-13H2,1H3;1-9H,10H2,(H,15,16);10H,4-7H2,1-3H3;1-5H,(H,8,9);2H,1H3
InChIKeySDXNLAVUZIKKDO-UHFFFAOYSA-N
MW2458.00 g/mol
LogP24.26
Rot. Bonds27

About [4-(azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;4-benzylbenzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate

[4-(azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;4-benzylbenzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate (PubChem CID 160807773) has the molecular formula C151H168Cl2N14O13 and a molecular weight of 2458.00 g/mol. Its IUPAC name is [4-(azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;4-benzylbenzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate.

Molecular Properties

Compound Name[4-(azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;4-benzylbenzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate
PubChem CID160807773
Molecular FormulaC151H168Cl2N14O13
Molecular Weight2458.00 g/mol
Exact Mass2455.23
IUPAC Name[4-(azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;4-benzylbenzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate
SMILESCC(C)(C)OC(=O)N1CCNCC1.CC(Cl)OC(=O)Cl.CC1CN(C(c2ccccc2)c2ccccc2)C1.O=C(O)c1ccc(Cc2ccccc2)cc1.O=C(O)c1ccccc1.O=C(c1ccc(Cc2ccccc2)cc1)N1CCN(C2CN(C(=O)c3ccccc3)C2)CC1.O=C(c1ccc(Cc2ccccc2)cc1)N1CCN(C2CN(C(c3ccccc3)c3ccccc3)C2)CC1.O=C(c1ccc(Cc2ccccc2)cc1)N1CCN(C2CNC2)CC1.O=C(c1ccc(Cc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C34H35N3O.C28H29N3O2.C21H25N3O.C18H20N2O.C17H19N.C14H12O2.C9H18N2O2.C7H6O2.C3H4Cl2O2/c38-34(31-18-16-28(17-19-31)24-27-10-4-1-5-11-27)36-22-20-35(21-23-36)32-25-37(26-32)33(29-12-6-2-7-13-29)30-14-8-3-9-15-30;32-27(25-13-11-23(12-14-25)19-22-7-3-1-4-8-22)30-17-15-29(16-18-30)26-20-31(21-26)28(33)24-9-5-2-6-10-24;25-21(24-12-10-23(11-13-24)20-15-22-16-20)19-8-6-18(7-9-19)14-17-4-2-1-3-5-17;21-18(20-12-10-19-11-13-20)17-8-6-16(7-9-17)14-15-4-2-1-3-5-15;1-14-12-18(13-14)17(15-8-4-2-5-9-15)16-10-6-3-7-11-16;15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-7(9)6-4-2-1-3-5-6;1-2(4)7-3(5)6/h1-19,32-33H,20-26H2;1-14,26H,15-21H2;1-9,20,22H,10-16H2;1-9,19H,10-14H2;2-11,14,17H,12-13H2,1H3;1-9H,10H2,(H,15,16);10H,4-7H2,1-3H3;1-5H,(H,8,9);2H,1H3
InChIKeySDXNLAVUZIKKDO-UHFFFAOYSA-N
XLogP24.26
TPSA284.28 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002458.00
LogP ≤ 524.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [4-(azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;4-benzylbenzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;4-benzylbenzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate?
The IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;4-benzylbenzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate (CID 160807773) is [4-(azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;4-benzylbenzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate.
What is the SMILES notation for [4-(azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;4-benzylbenzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate?
The canonical SMILES for [4-(azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;4-benzylbenzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate is CC(C)(C)OC(=O)N1CCNCC1.CC(Cl)OC(=O)Cl.CC1CN(C(c2ccccc2)c2ccccc2)C1.O=C(O)c1ccc(Cc2ccccc2)cc1.O=C(O)c1ccccc1.O=C(c1ccc(Cc2ccccc2)cc1)N1CCN(C2CN(C(=O)c3ccccc3)C2)CC1.O=C(c1ccc(Cc2ccccc2)cc1)N1CCN(C2CN(C(c3ccccc3)c3ccccc3)C2)CC1.O=C(c1ccc(Cc2ccccc2)cc1)N1CCN(C2CNC2)CC1.O=C(c1ccc(Cc2ccccc2)cc1)N1CCNCC1.
What is the InChIKey of [4-(azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;4-benzylbenzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate?
The InChIKey is SDXNLAVUZIKKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O.C28H29N3O2.C21H25N3O.C18H20N2O.C17H19N.C14H12O2.C9H18N2O2.C7H6O2.C3H4Cl2O2/c38-34(31-18-16-28(17-19-31)24-27-10-4-1-5-11-27)36-22-20-35(21-23-36)32-25-37(26-32)33(29-12-6-2-7-13-29)30-14-8-3-9-15-30;32-27(25-13-11-23(12-14-25)19-22-7-3-1-4-8-22)30-17-15-29(16-18-30)26-20-31(21-26)28(33)24-9-5-2-6-10-24;25-21(24-12-10-23(11-13-24)20-15-22-16-20)19-8-6-18(7-9-19)14-17-4-2-1-3-5-17;21-18(20-12-10-19-11-13-20)17-8-6-16(7-9-17)14-15-4-2-1-3-5-15;1-14-12-18(13-14)17(15-8-4-2-5-9-15)16-10-6-3-7-11-16;15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-7(9)6-4-2-1-3-5-6;1-2(4)7-3(5)6/h1-19,32-33H,20-26H2;1-14,26H,15-21H2;1-9,20,22H,10-16H2;1-9,19H,10-14H2;2-11,14,17H,12-13H2,1H3;1-9H,10H2,(H,15,16);10H,4-7H2,1-3H3;1-5H,(H,8,9);2H,1H3.
What are the key properties of [4-(azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;4-benzylbenzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate?
[4-(azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;4-benzylbenzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate has a molecular weight of 2458.00 g/mol, XLogP of 24.26, 27 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;[4-(1-benzhydrylazetidin-3-yl)piperazin-1-yl]-(4-benzylphenyl)methanone;1-benzhydryl-3-methylazetidine;benzoic acid;4-benzylbenzoic acid;[3-[4-(4-benzylbenzoyl)piperazin-1-yl]azetidin-1-yl]-phenylmethanone;(4-benzylphenyl)-piperazin-1-ylmethanone;tert-butyl piperazine-1-carboxylate;1-chloroethyl carbonochloridate is sourced from PubChem (CID 160807773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).