N-[3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide

C31H37N3O3 — CID 74078104

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

N-[3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide (PubChem CID 74078104) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide.

Molecular Properties

• Compound Name: N-[3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide
• PubChem CID: 74078104
• Molecular Formula: C31H37N3O3
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.28
• IUPAC Name: N-[3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide
• SMILES: COc1ccc(NCCNC(=O)C(CC2CCCCC2)NC(=O)c2cccc(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C31H37N3O3/c1-37-28-17-15-27(16-18-28)32-19-20-33-31(36)29(21-23-9-4-2-5-10-23)34-30(35)26-14-8-13-25(22-26)24-11-6-3-7-12-24/h3,6-8,11-18,22-23,29,32H,2,4-5,9-10,19-21H2,1H3,(H,33,36)(H,34,35)
• InChIKey: ABTDLPNGXRILGJ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	5.66
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 N-[3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide?

The IUPAC name of N-[3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide (CID 74078104) is N-[3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide.

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

The canonical SMILES for N-[3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide is COc1ccc(NCCNC(=O)C(CC2CCCCC2)NC(=O)c2cccc(-c3ccccc3)c2)cc1.

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

The InChIKey is ABTDLPNGXRILGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-37-28-17-15-27(16-18-28)32-19-20-33-31(36)29(21-23-9-4-2-5-10-23)34-30(35)26-14-8-13-25(22-26)24-11-6-3-7-12-24/h3,6-8,11-18,22-23,29,32H,2,4-5,9-10,19-21H2,1H3,(H,33,36)(H,34,35).

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

N-[3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide has a molecular weight of 499.66 g/mol, XLogP of 5.66, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide is sourced from PubChem (CID 74078104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).