N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide

C31H38N2O6 — CID 122437429

About N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide

N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 122437429) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide
• PubChem CID: 122437429
• Molecular Formula: C31H38N2O6
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.27
• IUPAC Name: N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide
• SMILES: CCCCCNC(=O)C(c1ccc(O)cc1)N(C(=O)CCc1ccc(OC)cc1)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C31H38N2O6/c1-5-6-7-20-32-31(36)30(23-11-14-25(34)15-12-23)33(24-13-18-27(38-3)28(21-24)39-4)29(35)19-10-22-8-16-26(37-2)17-9-22/h8-9,11-18,21,30,34H,5-7,10,19-20H2,1-4H3,(H,32,36)
• InChIKey: ZGBHUUJYSSYERX-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide?

The IUPAC name of N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide (CID 122437429) is N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide.

What is the SMILES notation for N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide?

The canonical SMILES for N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide is CCCCCNC(=O)C(c1ccc(O)cc1)N(C(=O)CCc1ccc(OC)cc1)c1ccc(OC)c(OC)c1.

What is the InChIKey of N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide?

The InChIKey is ZGBHUUJYSSYERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-5-6-7-20-32-31(36)30(23-11-14-25(34)15-12-23)33(24-13-18-27(38-3)28(21-24)39-4)29(35)19-10-22-8-16-26(37-2)17-9-22/h8-9,11-18,21,30,34H,5-7,10,19-20H2,1-4H3,(H,32,36).

What are the key properties of N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide?

N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 534.65 g/mol, XLogP of 5.43, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 122437429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).