4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide

C31H35N3O2 — CID 42720563

IUPAC4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide
SMILESCCN(C(=O)c1ccc(C(C)(C)C)cc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1C
InChIInChI=1S/C31H35N3O2/c1-8-33(29(35)23-15-17-24(18-16-23)31(5,6)7)22(4)28-32-26-12-10-9-11-25(26)30(36)34(28)27-19-20(2)13-14-21(27)3/h9-19,22H,8H2,1-7H3
InChIKeyINJDOAWGCHXTSV-UHFFFAOYSA-N
MW481.64 g/mol
LogP6.52
Rot. Bonds5

About 4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide

4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide (PubChem CID 42720563) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide
PubChem CID42720563
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide
SMILESCCN(C(=O)c1ccc(C(C)(C)C)cc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1C
InChIInChI=1S/C31H35N3O2/c1-8-33(29(35)23-15-17-24(18-16-23)31(5,6)7)22(4)28-32-26-12-10-9-11-25(26)30(36)34(28)27-19-20(2)13-14-21(27)3/h9-19,22H,8H2,1-7H3
InChIKeyINJDOAWGCHXTSV-UHFFFAOYSA-N
XLogP6.52
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-ethyl-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42718225
N-ethyl-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methylbenzamide
CID 42722015
N-ethyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42723568
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide
CID 16722317
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide
CID 42720685
3-cyclopentyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylpropanamide
CID 42720557
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N,2,2-trimethylpropanamide
CID 42720205
3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea
CID 42720657
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbutanamide
CID 42719955
N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42720622
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-methylpropanamide
CID 42719958
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide
CID 42720516

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide?
The IUPAC name of 4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide (CID 42720563) is 4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide is CCN(C(=O)c1ccc(C(C)(C)C)cc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1C.
What is the InChIKey of 4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide?
The InChIKey is INJDOAWGCHXTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-8-33(29(35)23-15-17-24(18-16-23)31(5,6)7)22(4)28-32-26-12-10-9-11-25(26)30(36)34(28)27-19-20(2)13-14-21(27)3/h9-19,22H,8H2,1-7H3.
What are the key properties of 4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide?
4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide has a molecular weight of 481.64 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide is sourced from PubChem (CID 42720563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).