N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(3-methoxypropyl)benzamide

C34H39N3O5 — CID 3427227

About N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(3-methoxypropyl)benzamide

N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(3-methoxypropyl)benzamide (PubChem CID 3427227) has the molecular formula C34H39N3O5 and a molecular weight of 569.70 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(3-methoxypropyl)benzamide
• PubChem CID: 3427227
• Molecular Formula: C34H39N3O5
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.29
• IUPAC Name: N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1)C(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C34H39N3O5/c1-40-21-11-20-36(34(39)29-17-18-31(41-2)32(22-29)42-3)26-33(38)37(24-28-14-8-5-9-15-28)25-30-16-10-19-35(30)23-27-12-6-4-7-13-27/h4-10,12-19,22H,11,20-21,23-26H2,1-3H3
• InChIKey: YNARTDLNRUFVTG-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 73.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
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-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(3-methoxypropyl)benzamide?

The IUPAC name of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(3-methoxypropyl)benzamide (CID 3427227) is N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(3-methoxypropyl)benzamide?

The canonical SMILES for N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1)C(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(3-methoxypropyl)benzamide?

The InChIKey is YNARTDLNRUFVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O5/c1-40-21-11-20-36(34(39)29-17-18-31(41-2)32(22-29)42-3)26-33(38)37(24-28-14-8-5-9-15-28)25-30-16-10-19-35(30)23-27-12-6-4-7-13-27/h4-10,12-19,22H,11,20-21,23-26H2,1-3H3.

What are the key properties of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(3-methoxypropyl)benzamide?

N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(3-methoxypropyl)benzamide has a molecular weight of 569.70 g/mol, XLogP of 5.26, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 3427227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).