N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide

C27H32N4O5 — CID 4692897

About N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide

N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide (PubChem CID 4692897) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
• PubChem CID: 4692897
• Molecular Formula: C27H32N4O5
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.24
• IUPAC Name: N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
• SMILES: CCCCN(Cc1ccco1)c1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1C(=O)NCCC
• InChI: InChI=1S/C27H32N4O5/c1-4-6-14-30(18-22-8-7-15-36-22)24-12-11-21(17-23(24)27(33)28-13-5-2)29-26(32)20-10-9-19(3)25(16-20)31(34)35/h7-12,15-17H,4-6,13-14,18H2,1-3H3,(H,28,33)(H,29,32)
• InChIKey: CEULUUKEBAAHLN-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 117.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide?

The IUPAC name of N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide (CID 4692897) is N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide.

What is the SMILES notation for N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide?

The canonical SMILES for N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide is CCCCN(Cc1ccco1)c1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1C(=O)NCCC.

What is the InChIKey of N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide?

The InChIKey is CEULUUKEBAAHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-4-6-14-30(18-22-8-7-15-36-22)24-12-11-21(17-23(24)27(33)28-13-5-2)29-26(32)20-10-9-19(3)25(16-20)31(34)35/h7-12,15-17H,4-6,13-14,18H2,1-3H3,(H,28,33)(H,29,32).

What are the key properties of N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide?

N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide has a molecular weight of 492.58 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 4692897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).