N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-butylbenzamide

C34H47N3O3 — CID 42777917

About N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-butylbenzamide

N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-butylbenzamide (PubChem CID 42777917) has the molecular formula C34H47N3O3 and a molecular weight of 545.77 g/mol. Its IUPAC name is N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-butylbenzamide.

Molecular Properties

• Compound Name: N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-butylbenzamide
• PubChem CID: 42777917
• Molecular Formula: C34H47N3O3
• Molecular Weight: 545.77 g/mol
• Exact Mass: 545.36
• IUPAC Name: N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-butylbenzamide
• SMILES: CCCCOc1ccc(C(=O)N(CCCC)CC(=O)N(Cc2cccn2Cc2ccccc2C)C(C)CC)cc1
• InChI: InChI=1S/C34H47N3O3/c1-6-9-21-36(34(39)29-17-19-32(20-18-29)40-23-10-7-2)26-33(38)37(28(5)8-3)25-31-16-13-22-35(31)24-30-15-12-11-14-27(30)4/h11-20,22,28H,6-10,21,23-26H2,1-5H3
• InChIKey: VGEYCFBKVWKCOR-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.77
LogP ≤ 5	7.09
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-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-butylbenzamide?

The IUPAC name of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-butylbenzamide (CID 42777917) is N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-butylbenzamide.

What is the SMILES notation for N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-butylbenzamide?

The canonical SMILES for N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-butylbenzamide is CCCCOc1ccc(C(=O)N(CCCC)CC(=O)N(Cc2cccn2Cc2ccccc2C)C(C)CC)cc1.

What is the InChIKey of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-butylbenzamide?

The InChIKey is VGEYCFBKVWKCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O3/c1-6-9-21-36(34(39)29-17-19-32(20-18-29)40-23-10-7-2)26-33(38)37(28(5)8-3)25-31-16-13-22-35(31)24-30-15-12-11-14-27(30)4/h11-20,22,28H,6-10,21,23-26H2,1-5H3.

What are the key properties of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-butylbenzamide?

N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-butylbenzamide has a molecular weight of 545.77 g/mol, XLogP of 7.09, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-butylbenzamide is sourced from PubChem (CID 42777917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).