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

C30H32ClN3O2 — CID 42721424

IUPAC4-chloro-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
SMILESCCCCCN(C(=O)c1ccc(Cl)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccccc1CC
InChIInChI=1S/C30H32ClN3O2/c1-4-6-11-20-33(29(35)23-16-18-24(31)19-17-23)21(3)28-32-26-14-9-8-13-25(26)30(36)34(28)27-15-10-7-12-22(27)5-2/h7-10,12-19,21H,4-6,11,20H2,1-3H3
InChIKeyWYOCBVJRNWCJGR-UHFFFAOYSA-N
MW502.06 g/mol
LogP7.00
Rot. Bonds9

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

4-chloro-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide (PubChem CID 42721424) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is 4-chloro-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
PubChem CID42721424
Molecular FormulaC30H32ClN3O2
Molecular Weight502.06 g/mol
Exact Mass501.22
IUPAC Name4-chloro-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
SMILESCCCCCN(C(=O)c1ccc(Cl)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccccc1CC
InChIInChI=1S/C30H32ClN3O2/c1-4-6-11-20-33(29(35)23-16-18-24(31)19-17-23)21(3)28-32-26-14-9-8-13-25(26)30(36)34(28)27-15-10-7-12-22(27)5-2/h7-10,12-19,21H,4-6,11,20H2,1-3H3
InChIKeyWYOCBVJRNWCJGR-UHFFFAOYSA-N
XLogP7.00
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 57.00
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-hexyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzamide
CID 42715740
4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
CID 4032184
N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbutanamide
CID 42721421
N-butyl-4-chloro-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 42711515
N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-methoxybenzamide
CID 3299988
N-ethyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methylbenzamide
CID 42722015
4-bromo-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 46116452
4-butyl-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide
CID 42657450
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42718076
N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 42721056
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide
CID 42720685
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide
CID 16722317

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide?
The IUPAC name of 4-chloro-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide (CID 42721424) is 4-chloro-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide.
What is the SMILES notation for 4-chloro-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide?
The canonical SMILES for 4-chloro-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide is CCCCCN(C(=O)c1ccc(Cl)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccccc1CC.
What is the InChIKey of 4-chloro-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide?
The InChIKey is WYOCBVJRNWCJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-4-6-11-20-33(29(35)23-16-18-24(31)19-17-23)21(3)28-32-26-14-9-8-13-25(26)30(36)34(28)27-15-10-7-12-22(27)5-2/h7-10,12-19,21H,4-6,11,20H2,1-3H3.
What are the key properties of 4-chloro-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide?
4-chloro-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide has a molecular weight of 502.06 g/mol, XLogP of 7.00, 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-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide is sourced from PubChem (CID 42721424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).