N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide

C31H35N3O3 — CID 16722317

IUPACN-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide
SMILESCCCCCN(C(=O)c1ccc(OC)cc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1C
InChIInChI=1S/C31H35N3O3/c1-6-7-10-19-33(30(35)24-15-17-25(37-5)18-16-24)23(4)29-32-27-12-9-8-11-26(27)31(36)34(29)28-20-21(2)13-14-22(28)3/h8-9,11-18,20,23H,6-7,10,19H2,1-5H3
InChIKeyTYMGMGIDQMQUBE-UHFFFAOYSA-N
MW497.64 g/mol
LogP6.40
Rot. Bonds9

About N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide

N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide (PubChem CID 16722317) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide.

Molecular Properties

Compound NameN-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide
PubChem CID16722317
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC NameN-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide
SMILESCCCCCN(C(=O)c1ccc(OC)cc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1C
InChIInChI=1S/C31H35N3O3/c1-6-7-10-19-33(30(35)24-15-17-25(37-5)18-16-24)23(4)29-32-27-12-9-8-11-26(27)31(36)34(29)28-20-21(2)13-14-22(28)3/h8-9,11-18,20,23H,6-7,10,19H2,1-5H3
InChIKeyTYMGMGIDQMQUBE-UHFFFAOYSA-N
XLogP6.40
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide
CID 42720685
N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42720622
3-ethyl-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea
CID 42723244
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42718076
4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide
CID 42720563
4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 4018522
N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-methoxybenzamide
CID 3299988
N-hexyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42723674
4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
CID 4032184
3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 3937988
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 42728858
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)hexanamide
CID 42720645

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide?
The IUPAC name of N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide (CID 16722317) is N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide.
What is the SMILES notation for N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide?
The canonical SMILES for N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide is CCCCCN(C(=O)c1ccc(OC)cc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1C.
What is the InChIKey of N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide?
The InChIKey is TYMGMGIDQMQUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-6-7-10-19-33(30(35)24-15-17-25(37-5)18-16-24)23(4)29-32-27-12-9-8-11-26(27)31(36)34(29)28-20-21(2)13-14-22(28)3/h8-9,11-18,20,23H,6-7,10,19H2,1-5H3.
What are the key properties of N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide?
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide has a molecular weight of 497.64 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide is sourced from PubChem (CID 16722317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).