4-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide

C34H32ClN3O2 — CID 3969732

About 4-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide

4-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide (PubChem CID 3969732) has the molecular formula C34H32ClN3O2 and a molecular weight of 550.10 g/mol. Its IUPAC name is 4-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide
• PubChem CID: 3969732
• Molecular Formula: C34H32ClN3O2
• Molecular Weight: 550.10 g/mol
• Exact Mass: 549.22
• IUPAC Name: 4-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(CCc1ccccc1)C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C34H32ClN3O2/c1-4-31(37(21-20-25-10-6-5-7-11-25)33(39)26-15-17-27(35)18-16-26)32-36-30-13-9-8-12-29(30)34(40)38(32)28-19-14-23(2)24(3)22-28/h5-19,22,31H,4,20-21H2,1-3H3
• InChIKey: KNWSGQSASRXMDO-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.10
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide?

The IUPAC name of 4-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide (CID 3969732) is 4-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 4-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide?

The canonical SMILES for 4-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide is CCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(CCc1ccccc1)C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide?

The InChIKey is KNWSGQSASRXMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN3O2/c1-4-31(37(21-20-25-10-6-5-7-11-25)33(39)26-15-17-27(35)18-16-26)32-36-30-13-9-8-12-29(30)34(40)38(32)28-19-14-23(2)24(3)22-28/h5-19,22,31H,4,20-21H2,1-3H3.

What are the key properties of 4-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide?

4-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide has a molecular weight of 550.10 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 3969732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).