N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-4-pentylbenzamide

C34H40ClN3O2 — CID 42657616

About N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-4-pentylbenzamide

N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-4-pentylbenzamide (PubChem CID 42657616) has the molecular formula C34H40ClN3O2 and a molecular weight of 558.17 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-4-pentylbenzamide.

Molecular Properties

• Compound Name: N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-4-pentylbenzamide
• PubChem CID: 42657616
• Molecular Formula: C34H40ClN3O2
• Molecular Weight: 558.17 g/mol
• Exact Mass: 557.28
• IUPAC Name: N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-4-pentylbenzamide
• SMILES: CCCCCc1ccc(C(=O)N(CCC(C)C)C(C)c2nc3ccccc3c(=O)n2-c2cccc(Cl)c2C)cc1
• InChI: InChI=1S/C34H40ClN3O2/c1-6-7-8-12-26-17-19-27(20-18-26)33(39)37(22-21-23(2)3)25(5)32-36-30-15-10-9-13-28(30)34(40)38(32)31-16-11-14-29(35)24(31)4/h9-11,13-20,23,25H,6-8,12,21-22H2,1-5H3
• InChIKey: BBEWKUUKNXJQNM-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.17
LogP ≤ 5	8.33
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-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-4-pentylbenzamide?

The IUPAC name of N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-4-pentylbenzamide (CID 42657616) is N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-4-pentylbenzamide.

What is the SMILES notation for N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-4-pentylbenzamide?

The canonical SMILES for N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(CCC(C)C)C(C)c2nc3ccccc3c(=O)n2-c2cccc(Cl)c2C)cc1.

What is the InChIKey of N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-4-pentylbenzamide?

The InChIKey is BBEWKUUKNXJQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN3O2/c1-6-7-8-12-26-17-19-27(20-18-26)33(39)37(22-21-23(2)3)25(5)32-36-30-15-10-9-13-28(30)34(40)38(32)31-16-11-14-29(35)24(31)4/h9-11,13-20,23,25H,6-8,12,21-22H2,1-5H3.

What are the key properties of N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-4-pentylbenzamide?

N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-4-pentylbenzamide has a molecular weight of 558.17 g/mol, XLogP of 8.33, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)-4-pentylbenzamide is sourced from PubChem (CID 42657616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).