N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide

C29H30N4O5 — CID 42723626

About N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide

N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide (PubChem CID 42723626) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide
• PubChem CID: 42723626
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide
• SMILES: CCCCN(C(=O)c1cccc([N+](=O)[O-])c1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1OC
• InChI: InChI=1S/C29H30N4O5/c1-5-6-16-31(28(34)21-10-9-11-22(18-21)33(36)37)20(3)27-30-24-13-8-7-12-23(24)29(35)32(27)25-17-19(2)14-15-26(25)38-4/h7-15,17-18,20H,5-6,16H2,1-4H3
• InChIKey: VXTANVQOSYADSG-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 107.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide?

The IUPAC name of N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide (CID 42723626) is N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide.

What is the SMILES notation for N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide?

The canonical SMILES for N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide is CCCCN(C(=O)c1cccc([N+](=O)[O-])c1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1OC.

What is the InChIKey of N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide?

The InChIKey is VXTANVQOSYADSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-5-6-16-31(28(34)21-10-9-11-22(18-21)33(36)37)20(3)27-30-24-13-8-7-12-23(24)29(35)32(27)25-17-19(2)14-15-26(25)38-4/h7-15,17-18,20H,5-6,16H2,1-4H3.

What are the key properties of N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide?

N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide has a molecular weight of 514.58 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 42723626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).