N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide

C38H47N3O3 — CID 42771293

About N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide (PubChem CID 42771293) has the molecular formula C38H47N3O3 and a molecular weight of 593.81 g/mol. Its IUPAC name is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide
• PubChem CID: 42771293
• Molecular Formula: C38H47N3O3
• Molecular Weight: 593.81 g/mol
• Exact Mass: 593.36
• IUPAC Name: N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide
• SMILES: CCCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1)C(=O)c1ccc(CCCC)cc1
• InChI: InChI=1S/C38H47N3O3/c1-4-6-11-24-40(38(43)34-22-20-31(21-23-34)14-7-5-2)30-37(42)41(27-32-15-9-8-10-16-32)29-35-18-13-25-39(35)28-33-17-12-19-36(26-33)44-3/h8-10,12-13,15-23,25-26H,4-7,11,14,24,27-30H2,1-3H3
• InChIKey: KNVRGMUXPGDHQM-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.81
LogP ≤ 5	7.75
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]-4-butyl-N-pentylbenzamide?

The IUPAC name of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide (CID 42771293) is N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide.

What is the SMILES notation for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide?

The canonical SMILES for N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide is CCCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1cccc(OC)c1)C(=O)c1ccc(CCCC)cc1.

What is the InChIKey of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide?

The InChIKey is KNVRGMUXPGDHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N3O3/c1-4-6-11-24-40(38(43)34-22-20-31(21-23-34)14-7-5-2)30-37(42)41(27-32-15-9-8-10-16-32)29-35-18-13-25-39(35)28-33-17-12-19-36(26-33)44-3/h8-10,12-13,15-23,25-26H,4-7,11,14,24,27-30H2,1-3H3.

What are the key properties of N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide?

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide has a molecular weight of 593.81 g/mol, XLogP of 7.75, 17 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]-4-butyl-N-pentylbenzamide is sourced from PubChem (CID 42771293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).