N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide

C28H34N4O5 — CID 4567287

About N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide (PubChem CID 4567287) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide
• PubChem CID: 4567287
• Molecular Formula: C28H34N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide
• SMILES: CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H34N4O5/c1-4-37-17-9-16-30(28(34)24-14-13-22(2)26(18-24)32(35)36)21-27(33)31(19-23-10-6-5-7-11-23)20-25-12-8-15-29(25)3/h5-8,10-15,18H,4,9,16-17,19-21H2,1-3H3
• InChIKey: VUWRSKNRKUAVFD-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 97.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide?

The IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide (CID 4567287) is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide.

What is the SMILES notation for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide?

The canonical SMILES for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide is CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide?

The InChIKey is VUWRSKNRKUAVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-4-37-17-9-16-30(28(34)24-14-13-22(2)26(18-24)32(35)36)21-27(33)31(19-23-10-6-5-7-11-23)20-25-12-8-15-29(25)3/h5-8,10-15,18H,4,9,16-17,19-21H2,1-3H3.

What are the key properties of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide?

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide has a molecular weight of 506.60 g/mol, XLogP of 4.34, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 4567287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).