N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide

C31H41N3O3 — CID 4011712

About N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide (PubChem CID 4011712) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide
• PubChem CID: 4011712
• Molecular Formula: C31H41N3O3
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.31
• IUPAC Name: N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide
• SMILES: CCCCCCc1ccc(C(=O)N(CCOC)CC(=O)N(Cc2ccccc2)Cc2cccn2C)cc1
• InChI: InChI=1S/C31H41N3O3/c1-4-5-6-8-12-26-16-18-28(19-17-26)31(36)33(21-22-37-3)25-30(35)34(23-27-13-9-7-10-14-27)24-29-15-11-20-32(29)2/h7,9-11,13-20H,4-6,8,12,21-25H2,1-3H3
• InChIKey: KKUZJOVPXSIWMT-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide?

The IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide (CID 4011712) is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide?

The canonical SMILES for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide is CCCCCCc1ccc(C(=O)N(CCOC)CC(=O)N(Cc2ccccc2)Cc2cccn2C)cc1.

What is the InChIKey of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide?

The InChIKey is KKUZJOVPXSIWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-4-5-6-8-12-26-16-18-28(19-17-26)31(36)33(21-22-37-3)25-30(35)34(23-27-13-9-7-10-14-27)24-29-15-11-20-32(29)2/h7,9-11,13-20H,4-6,8,12,21-25H2,1-3H3.

What are the key properties of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide?

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide has a molecular weight of 503.69 g/mol, XLogP of 5.47, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 4011712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).