N-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide

C28H36FN3O2 — CID 42716087

IUPACN-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
SMILESCCCCC(CC)C(=O)N(CCCC)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C28H36FN3O2/c1-5-8-12-21(7-3)27(33)31(19-9-6-2)20(4)26-30-25-14-11-10-13-24(25)28(34)32(26)23-17-15-22(29)16-18-23/h10-11,13-18,20-21H,5-9,12,19H2,1-4H3
InChIKeyVSFJJSKWWGBBSE-UHFFFAOYSA-N
MW465.61 g/mol
LogP6.43
Rot. Bonds11

About N-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide

N-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide (PubChem CID 42716087) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is N-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide.

Molecular Properties

Compound NameN-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
PubChem CID42716087
Molecular FormulaC28H36FN3O2
Molecular Weight465.61 g/mol
Exact Mass465.28
IUPAC NameN-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
SMILESCCCCC(CC)C(=O)N(CCCC)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C28H36FN3O2/c1-5-8-12-21(7-3)27(33)31(19-9-6-2)20(4)26-30-25-14-11-10-13-24(25)28(34)32(26)23-17-15-22(29)16-18-23/h10-11,13-18,20-21H,5-9,12,19H2,1-4H3
InChIKeyVSFJJSKWWGBBSE-UHFFFAOYSA-N
XLogP6.43
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.61
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-2-methylpropanamide
CID 42716380
(2R)-N-butyl-2-ethyl-N-[(1R)-1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]hexanamide
CID 7361866
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylheptanamide
CID 42716390
N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylacetamide
CID 3580721
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,3-dimethyl-N-propylbutanamide
CID 42716065
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide
CID 42716388
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-ethylhexanamide
CID 4035871
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide
CID 42718891
N-butyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluorobenzamide
CID 5223620
4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide
CID 3572587
3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea
CID 42718302
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide
CID 42715950

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide?
The IUPAC name of N-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide (CID 42716087) is N-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide.
What is the SMILES notation for N-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide?
The canonical SMILES for N-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide is CCCCC(CC)C(=O)N(CCCC)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of N-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide?
The InChIKey is VSFJJSKWWGBBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O2/c1-5-8-12-21(7-3)27(33)31(19-9-6-2)20(4)26-30-25-14-11-10-13-24(25)28(34)32(26)23-17-15-22(29)16-18-23/h10-11,13-18,20-21H,5-9,12,19H2,1-4H3.
What are the key properties of N-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide?
N-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide has a molecular weight of 465.61 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide is sourced from PubChem (CID 42716087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).