N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propanamide

C32H37N3O7 — CID 122437274

About N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propanamide

N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propanamide (PubChem CID 122437274) has the molecular formula C32H37N3O7 and a molecular weight of 575.66 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propanamide
• PubChem CID: 122437274
• Molecular Formula: C32H37N3O7
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.26
• IUPAC Name: N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc(CCC(=O)N(c2ccc(OC)c(OC)c2)C(C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C32H37N3O7/c1-40-27-17-9-22(10-18-27)11-20-30(36)34(26-16-19-28(41-2)29(21-26)42-3)31(23-12-14-25(15-13-23)35(38)39)32(37)33-24-7-5-4-6-8-24/h9-10,12-19,21,24,31H,4-8,11,20H2,1-3H3,(H,33,37)
• InChIKey: QWJZVGUHAHVTQM-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 120.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propanamide?

The IUPAC name of N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propanamide (CID 122437274) is N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propanamide.

What is the SMILES notation for N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propanamide?

The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)N(c2ccc(OC)c(OC)c2)C(C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propanamide?

The InChIKey is QWJZVGUHAHVTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O7/c1-40-27-17-9-22(10-18-27)11-20-30(36)34(26-16-19-28(41-2)29(21-26)42-3)31(23-12-14-25(15-13-23)35(38)39)32(37)33-24-7-5-4-6-8-24/h9-10,12-19,21,24,31H,4-8,11,20H2,1-3H3,(H,33,37).

What are the key properties of N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propanamide?

N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 575.66 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 122437274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).