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

C30H31Cl2N3O2 — CID 4032184

IUPAC4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
SMILESCCCCCCN(C(=O)c1ccc(Cl)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1C
InChIInChI=1S/C30H31Cl2N3O2/c1-4-5-6-9-18-34(29(36)22-12-14-23(31)15-13-22)21(3)28-33-26-11-8-7-10-25(26)30(37)35(28)27-17-16-24(32)19-20(27)2/h7-8,10-17,19,21H,4-6,9,18H2,1-3H3
InChIKeyPACGZQYYGKDEHQ-UHFFFAOYSA-N
MW536.50 g/mol
LogP7.78
Rot. Bonds9

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

4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide (PubChem CID 4032184) has the molecular formula C30H31Cl2N3O2 and a molecular weight of 536.50 g/mol. Its IUPAC name is 4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
PubChem CID4032184
Molecular FormulaC30H31Cl2N3O2
Molecular Weight536.50 g/mol
Exact Mass535.18
IUPAC Name4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
SMILESCCCCCCN(C(=O)c1ccc(Cl)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1C
InChIInChI=1S/C30H31Cl2N3O2/c1-4-5-6-9-18-34(29(36)22-12-14-23(31)15-13-22)21(3)28-33-26-11-8-7-10-25(26)30(37)35(28)27-17-16-24(32)19-20(27)2/h7-8,10-17,19,21H,4-6,9,18H2,1-3H3
InChIKeyPACGZQYYGKDEHQ-UHFFFAOYSA-N
XLogP7.78
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42721424
4-chloro-N-hexyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzamide
CID 42715740
N-butyl-2,4-dichloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 4553731
N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylpentanamide
CID 42717446
4-bromo-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
CID 3894886
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide
CID 42720685
N-butyl-4-chloro-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 42711515
N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-methylpropanamide
CID 42716809
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide
CID 16722317
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide
CID 42720516
4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 4018522
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42718076

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide?
The IUPAC name of 4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide (CID 4032184) is 4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide.
What is the SMILES notation for 4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide?
The canonical SMILES for 4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide is CCCCCCN(C(=O)c1ccc(Cl)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1C.
What is the InChIKey of 4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide?
The InChIKey is PACGZQYYGKDEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O2/c1-4-5-6-9-18-34(29(36)22-12-14-23(31)15-13-22)21(3)28-33-26-11-8-7-10-25(26)30(37)35(28)27-17-16-24(32)19-20(27)2/h7-8,10-17,19,21H,4-6,9,18H2,1-3H3.
What are the key properties of 4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide?
4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide has a molecular weight of 536.50 g/mol, XLogP of 7.78, 9 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-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide is sourced from PubChem (CID 4032184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).