4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide

C31H36ClN3O3 — CID 23648335

About 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide

4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 23648335) has the molecular formula C31H36ClN3O3 and a molecular weight of 534.10 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide
• PubChem CID: 23648335
• Molecular Formula: C31H36ClN3O3
• Molecular Weight: 534.10 g/mol
• Exact Mass: 533.24
• IUPAC Name: 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide
• SMILES: COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(Cl)c3)cc2)cc1
• InChI: InChI=1S/C31H36ClN3O3/c1-38-28-16-14-27(15-17-28)33-18-19-34-31(37)29(20-22-6-3-2-4-7-22)35-30(36)24-12-10-23(11-13-24)25-8-5-9-26(32)21-25/h5,8-17,21-22,29,33H,2-4,6-7,18-20H2,1H3,(H,34,37)(H,35,36)/t29-/m0/s1
• InChIKey: YNQXTTHFCORBRM-LJAQVGFWSA-N
• XLogP: 6.31
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.10
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide (CID 23648335) is 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(Cl)c3)cc2)cc1.

What is the InChIKey of 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide?

The InChIKey is YNQXTTHFCORBRM-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36ClN3O3/c1-38-28-16-14-27(15-17-28)33-18-19-34-31(37)29(20-22-6-3-2-4-7-22)35-30(36)24-12-10-23(11-13-24)25-8-5-9-26(32)21-25/h5,8-17,21-22,29,33H,2-4,6-7,18-20H2,1H3,(H,34,37)(H,35,36)/t29-/m0/s1.

What are the key properties of 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide?

4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 534.10 g/mol, XLogP of 6.31, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 23648335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).