N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide

C28H28FN3O2 — CID 42720516

IUPACN-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide
SMILESCCCN(C(=O)c1ccc(F)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C
InChIInChI=1S/C28H28FN3O2/c1-5-16-31(27(33)21-11-13-22(29)14-12-21)20(4)26-30-24-9-7-6-8-23(24)28(34)32(26)25-15-10-18(2)17-19(25)3/h6-15,17,20H,5,16H2,1-4H3
InChIKeyWKXDFOIUEXVKML-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.76
Rot. Bonds6

About N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide

N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide (PubChem CID 42720516) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide.

Molecular Properties

Compound NameN-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide
PubChem CID42720516
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC NameN-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide
SMILESCCCN(C(=O)c1ccc(F)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C
InChIInChI=1S/C28H28FN3O2/c1-5-16-31(27(33)21-11-13-22(29)14-12-21)20(4)26-30-24-9-7-6-8-23(24)28(34)32(26)25-15-10-18(2)17-19(25)3/h6-15,17,20H,5,16H2,1-4H3
InChIKeyWKXDFOIUEXVKML-UHFFFAOYSA-N
XLogP5.76
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide
CID 42720685
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,3-dimethyl-N-propylbutanamide
CID 42720522
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 42728858
4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 4018522
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylnaphthalene-2-carboxamide
CID 3935983
ethyl 4-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl-propylamino]-4-oxobutanoate
CID 42720528
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbutanamide
CID 42719955
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]-3,5,5-trimethyl-N-propylhexanamide
CID 42720523
4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
CID 4032184
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-N-propylbenzamide
CID 42711673
3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42720618

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide?
The IUPAC name of N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide (CID 42720516) is N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide.
What is the SMILES notation for N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide?
The canonical SMILES for N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide is CCCN(C(=O)c1ccc(F)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C.
What is the InChIKey of N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide?
The InChIKey is WKXDFOIUEXVKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-5-16-31(27(33)21-11-13-22(29)14-12-21)20(4)26-30-24-9-7-6-8-23(24)28(34)32(26)25-15-10-18(2)17-19(25)3/h6-15,17,20H,5,16H2,1-4H3.
What are the key properties of N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide?
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide has a molecular weight of 457.55 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide is sourced from PubChem (CID 42720516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).