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

C31H34FN3O2 — CID 42720685

IUPACN-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide
SMILESCCCCCCN(C(=O)c1ccc(F)cc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1C
InChIInChI=1S/C31H34FN3O2/c1-5-6-7-10-19-34(30(36)24-15-17-25(32)18-16-24)23(4)29-33-27-12-9-8-11-26(27)31(37)35(29)28-20-21(2)13-14-22(28)3/h8-9,11-18,20,23H,5-7,10,19H2,1-4H3
InChIKeyOTBGPDWHNDECJY-UHFFFAOYSA-N
MW499.63 g/mol
LogP6.93
Rot. Bonds9

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

N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide (PubChem CID 42720685) has the molecular formula C31H34FN3O2 and a molecular weight of 499.63 g/mol. Its IUPAC name is N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide.

Molecular Properties

Compound NameN-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide
PubChem CID42720685
Molecular FormulaC31H34FN3O2
Molecular Weight499.63 g/mol
Exact Mass499.26
IUPAC NameN-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide
SMILESCCCCCCN(C(=O)c1ccc(F)cc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1C
InChIInChI=1S/C31H34FN3O2/c1-5-6-7-10-19-34(30(36)24-15-17-25(32)18-16-24)23(4)29-33-27-12-9-8-11-26(27)31(37)35(29)28-20-21(2)13-14-22(28)3/h8-9,11-18,20,23H,5-7,10,19H2,1-4H3
InChIKeyOTBGPDWHNDECJY-UHFFFAOYSA-N
XLogP6.93
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 56.93
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

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
N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42720622
4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
CID 4032184
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
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)hexanamide
CID 42720645
N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide
CID 42720633
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
3-(2,4-difluorophenyl)-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42720618
4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 4018522

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide?
The IUPAC name of N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide (CID 42720685) is N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide.
What is the SMILES notation for N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide?
The canonical SMILES for N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide is CCCCCCN(C(=O)c1ccc(F)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-fluoro-N-hexylbenzamide?
The InChIKey is OTBGPDWHNDECJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O2/c1-5-6-7-10-19-34(30(36)24-15-17-25(32)18-16-24)23(4)29-33-27-12-9-8-11-26(27)31(37)35(29)28-20-21(2)13-14-22(28)3/h8-9,11-18,20,23H,5-7,10,19H2,1-4H3.
What are the key properties of N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide?
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide has a molecular weight of 499.63 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide is sourced from PubChem (CID 42720685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).