1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid

C51H56Cl2N4O3 — CID 160831201

About 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid

1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid (PubChem CID 160831201) has the molecular formula C51H56Cl2N4O3 and a molecular weight of 843.94 g/mol. Its IUPAC name is 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
• PubChem CID: 160831201
• Molecular Formula: C51H56Cl2N4O3
• Molecular Weight: 843.94 g/mol
• Exact Mass: 842.37
• IUPAC Name: 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
• SMILES: CC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(C)C3)CC2)cc1.O=C(O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C27H33ClN2O.C24H23ClN2O2/c1-20(31)21-6-10-25(11-7-21)30-16-14-29(15-17-30)19-23-18-27(2,3)13-12-26(23)22-4-8-24(28)9-5-22;25-21-9-5-18(6-10-21)23-4-2-1-3-20(23)17-26-13-15-27(16-14-26)22-11-7-19(8-12-22)24(28)29/h4-11H,12-19H2,1-3H3;1-12H,13-17H2,(H,28,29)
• InChIKey: SGVAKHCHAADPLX-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 67.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.94
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid?

The IUPAC name of 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid (CID 160831201) is 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid.

What is the SMILES notation for 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid?

The canonical SMILES for 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid is CC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(C)C3)CC2)cc1.O=C(O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid?

The InChIKey is SGVAKHCHAADPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O.C24H23ClN2O2/c1-20(31)21-6-10-25(11-7-21)30-16-14-29(15-17-30)19-23-18-27(2,3)13-12-26(23)22-4-8-24(28)9-5-22;25-21-9-5-18(6-10-21)23-4-2-1-3-20(23)17-26-13-15-27(16-14-26)22-11-7-19(8-12-22)24(28)29/h4-11H,12-19H2,1-3H3;1-12H,13-17H2,(H,28,29).

What are the key properties of 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid?

1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid has a molecular weight of 843.94 g/mol, XLogP of 11.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 160831201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).