N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide

C29H36N4O5 — CID 3634694

About N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide

N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide (PubChem CID 3634694) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
• PubChem CID: 3634694
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
• SMILES: CCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(CCOC)C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H36N4O5/c1-4-5-14-31(21-27-13-8-15-30(27)20-24-10-6-9-23(2)18-24)28(34)22-32(16-17-38-3)29(35)25-11-7-12-26(19-25)33(36)37/h6-13,15,18-19H,4-5,14,16-17,20-22H2,1-3H3
• InChIKey: KODBXPCULZYVKY-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 97.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide?

The IUPAC name of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide (CID 3634694) is N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide.

What is the SMILES notation for N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide?

The canonical SMILES for N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide is CCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(CCOC)C(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide?

The InChIKey is KODBXPCULZYVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-4-5-14-31(21-27-13-8-15-30(27)20-24-10-6-9-23(2)18-24)28(34)22-32(16-17-38-3)29(35)25-11-7-12-26(19-25)33(36)37/h6-13,15,18-19H,4-5,14,16-17,20-22H2,1-3H3.

What are the key properties of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide?

N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide has a molecular weight of 520.63 g/mol, XLogP of 4.67, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide is sourced from PubChem (CID 3634694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).