2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3R,5S)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone

C31H40N2O3 — CID 157196546

About 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3R,5S)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone

2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3R,5S)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 157196546) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3R,5S)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3R,5S)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone
• PubChem CID: 157196546
• Molecular Formula: C31H40N2O3
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.30
• IUPAC Name: 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3R,5S)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone
• SMILES: C[C@@H]1CN(C(=O)Cc2cccc(C3=CCC(C)(C)CC3)c2)C[C@H](C)N1Cc1ccc(C(=O)CO)cc1
• InChI: InChI=1S/C31H40N2O3/c1-22-18-32(19-23(2)33(22)20-24-8-10-27(11-9-24)29(35)21-34)30(36)17-25-6-5-7-28(16-25)26-12-14-31(3,4)15-13-26/h5-12,16,22-23,34H,13-15,17-21H2,1-4H3/t22-,23+
• InChIKey: AQHVQEFBLPUWEE-ZRZAMGCNSA-N
• XLogP: 5.12
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3R,5S)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone?

The IUPAC name of 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3R,5S)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone (CID 157196546) is 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3R,5S)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3R,5S)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3R,5S)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone is C[C@@H]1CN(C(=O)Cc2cccc(C3=CCC(C)(C)CC3)c2)C[C@H](C)N1Cc1ccc(C(=O)CO)cc1.

What is the InChIKey of 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3R,5S)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone?

The InChIKey is AQHVQEFBLPUWEE-ZRZAMGCNSA-N. The full InChI is InChI=1S/C31H40N2O3/c1-22-18-32(19-23(2)33(22)20-24-8-10-27(11-9-24)29(35)21-34)30(36)17-25-6-5-7-28(16-25)26-12-14-31(3,4)15-13-26/h5-12,16,22-23,34H,13-15,17-21H2,1-4H3/t22-,23+.

What are the key properties of 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3R,5S)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone?

2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3R,5S)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 488.67 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-[(3R,5S)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 157196546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).