4-chloro-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide

C30H32ClN3O3 — CID 42723660

About 4-chloro-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide

4-chloro-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide (PubChem CID 42723660) has the molecular formula C30H32ClN3O3 and a molecular weight of 518.06 g/mol. Its IUPAC name is 4-chloro-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
• PubChem CID: 42723660
• Molecular Formula: C30H32ClN3O3
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.21
• IUPAC Name: 4-chloro-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
• SMILES: COc1ccc(C)cc1-n1c(C(C)N(CCC(C)C)C(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O
• InChI: InChI=1S/C30H32ClN3O3/c1-19(2)16-17-33(29(35)22-11-13-23(31)14-12-22)21(4)28-32-25-9-7-6-8-24(25)30(36)34(28)26-18-20(3)10-15-27(26)37-5/h6-15,18-19,21H,16-17H2,1-5H3
• InChIKey: IXONQVBWTINWKV-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide?

The IUPAC name of 4-chloro-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide (CID 42723660) is 4-chloro-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide.

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

The canonical SMILES for 4-chloro-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide is COc1ccc(C)cc1-n1c(C(C)N(CCC(C)C)C(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O.

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

The InChIKey is IXONQVBWTINWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O3/c1-19(2)16-17-33(29(35)22-11-13-23(31)14-12-22)21(4)28-32-25-9-7-6-8-24(25)30(36)34(28)26-18-20(3)10-15-27(26)37-5/h6-15,18-19,21H,16-17H2,1-5H3.

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

4-chloro-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide has a molecular weight of 518.06 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 42723660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).