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

C28H35N3O2 — CID 42719994

IUPACN-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide
SMILESCCCCN(C(=O)C1CCCC1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C
InChIInChI=1S/C28H35N3O2/c1-5-6-17-30(27(32)22-11-7-8-12-22)21(4)26-29-24-14-10-9-13-23(24)28(33)31(26)25-16-15-19(2)18-20(25)3/h9-10,13-16,18,21-22H,5-8,11-12,17H2,1-4H3
InChIKeyJKLSFVWIZDWMFI-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.88
Rot. Bonds7

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

N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide (PubChem CID 42719994) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide
PubChem CID42719994
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC NameN-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide
SMILESCCCCN(C(=O)C1CCCC1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C
InChIInChI=1S/C28H35N3O2/c1-5-6-17-30(27(32)22-11-7-8-12-22)21(4)26-29-24-14-10-9-13-23(24)28(33)31(26)25-16-15-19(2)18-20(25)3/h9-10,13-16,18,21-22H,5-8,11-12,17H2,1-4H3
InChIKeyJKLSFVWIZDWMFI-UHFFFAOYSA-N
XLogP5.88
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclohexanecarboxamide
CID 42719991
N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide
CID 42720633
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylcyclobutanecarboxamide
CID 42720609
N-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide
CID 42720989
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 42720586
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylcyclopropanecarboxamide
CID 42720157
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
CID 42720583
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-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide
CID 42716388
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide
CID 3906979
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-methylpropanamide
CID 42719958

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide?
The IUPAC name of N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide (CID 42719994) is N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide.
What is the SMILES notation for N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide?
The canonical SMILES for N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide is CCCCN(C(=O)C1CCCC1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C.
What is the InChIKey of N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide?
The InChIKey is JKLSFVWIZDWMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-5-6-17-30(27(32)22-11-7-8-12-22)21(4)26-29-24-14-10-9-13-23(24)28(33)31(26)25-16-15-19(2)18-20(25)3/h9-10,13-16,18,21-22H,5-8,11-12,17H2,1-4H3.
What are the key properties of N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide?
N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide has a molecular weight of 445.61 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide is sourced from PubChem (CID 42719994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).