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

C29H37N3O2 — CID 42719991

IUPACN-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclohexanecarboxamide
SMILESCCCCN(C(=O)C1CCCCC1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C
InChIInChI=1S/C29H37N3O2/c1-5-6-18-31(28(33)23-12-8-7-9-13-23)22(4)27-30-25-15-11-10-14-24(25)29(34)32(27)26-17-16-20(2)19-21(26)3/h10-11,14-17,19,22-23H,5-9,12-13,18H2,1-4H3
InChIKeyBYMYVHGGOUZDQV-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.27
Rot. Bonds7

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

N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclohexanecarboxamide (PubChem CID 42719991) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclohexanecarboxamide
PubChem CID42719991
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC NameN-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclohexanecarboxamide
SMILESCCCCN(C(=O)C1CCCCC1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C
InChIInChI=1S/C29H37N3O2/c1-5-6-18-31(28(33)23-12-8-7-9-13-23)22(4)27-30-25-15-11-10-14-24(25)29(34)32(27)26-17-16-20(2)19-21(26)3/h10-11,14-17,19,22-23H,5-9,12-13,18H2,1-4H3
InChIKeyBYMYVHGGOUZDQV-UHFFFAOYSA-N
XLogP6.27
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.27
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]cyclopentanecarboxamide
CID 42719994
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)cyclohexanecarboxamide
CID 42720583
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-(2,4-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-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclohexanecarboxamide
CID 42726524

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclohexanecarboxamide (CID 42719991) is N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclohexanecarboxamide is CCCCN(C(=O)C1CCCCC1)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]cyclohexanecarboxamide?
The InChIKey is BYMYVHGGOUZDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-5-6-18-31(28(33)23-12-8-7-9-13-23)22(4)27-30-25-15-11-10-14-24(25)29(34)32(27)26-17-16-20(2)19-21(26)3/h10-11,14-17,19,22-23H,5-9,12-13,18H2,1-4H3.
What are the key properties of N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclohexanecarboxamide?
N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 459.63 g/mol, XLogP of 6.27, 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]cyclohexanecarboxamide is sourced from PubChem (CID 42719991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).