N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide

C32H43N3O3 — CID 3688758

About N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide (PubChem CID 3688758) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide
• PubChem CID: 3688758
• Molecular Formula: C32H43N3O3
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.33
• IUPAC Name: N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide
• SMILES: CCCCCC(=O)N(CCCC)CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1
• InChI: InChI=1S/C32H43N3O3/c1-4-6-9-19-31(36)34(20-7-5-2)26-32(37)35(23-27-14-10-8-11-15-27)25-29-17-13-21-33(29)24-28-16-12-18-30(22-28)38-3/h8,10-18,21-22H,4-7,9,19-20,23-26H2,1-3H3
• InChIKey: JKGVOUMEKNKLQO-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	6.28
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-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide?

The IUPAC name of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide (CID 3688758) is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide.

What is the SMILES notation for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide?

The canonical SMILES for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide is CCCCCC(=O)N(CCCC)CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1.

What is the InChIKey of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide?

The InChIKey is JKGVOUMEKNKLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O3/c1-4-6-9-19-31(36)34(20-7-5-2)26-32(37)35(23-27-14-10-8-11-15-27)25-29-17-13-21-33(29)24-28-16-12-18-30(22-28)38-3/h8,10-18,21-22H,4-7,9,19-20,23-26H2,1-3H3.

What are the key properties of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide?

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide has a molecular weight of 517.71 g/mol, XLogP of 6.28, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide is sourced from PubChem (CID 3688758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).