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

C27H33N3O2 — CID 42720633

IUPACN-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide
SMILESCCCCN(C(=O)C1CCC1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1C
InChIInChI=1S/C27H33N3O2/c1-5-6-16-29(26(31)21-10-9-11-21)20(4)25-28-23-13-8-7-12-22(23)27(32)30(25)24-17-18(2)14-15-19(24)3/h7-8,12-15,17,20-21H,5-6,9-11,16H2,1-4H3
InChIKeyGFMFTEORTWFGIB-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.49
Rot. Bonds7

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

N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide (PubChem CID 42720633) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide
PubChem CID42720633
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC NameN-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide
SMILESCCCCN(C(=O)C1CCC1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1C
InChIInChI=1S/C27H33N3O2/c1-5-6-16-29(26(31)21-10-9-11-21)20(4)25-28-23-13-8-7-12-22(23)27(32)30(25)24-17-18(2)14-15-19(24)3/h7-8,12-15,17,20-21H,5-6,9-11,16H2,1-4H3
InChIKeyGFMFTEORTWFGIB-UHFFFAOYSA-N
XLogP5.49
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.49
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]-N-propylcyclobutanecarboxamide
CID 42720609
N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide
CID 42719994
N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclohexanecarboxamide
CID 42719991
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 42720586
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
CID 42720583
N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42720622
N-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide
CID 42720989
3-cyclopentyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylpropanamide
CID 42720601
N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide
CID 42721655
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide
CID 42715589
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide
CID 42720685
N-benzyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide
CID 42723693

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide?
The IUPAC name of N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide (CID 42720633) is N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide is CCCCN(C(=O)C1CCC1)C(C)c1nc2ccccc2c(=O)n1-c1cc(C)ccc1C.
What is the InChIKey of N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide?
The InChIKey is GFMFTEORTWFGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-5-6-16-29(26(31)21-10-9-11-21)20(4)25-28-23-13-8-7-12-22(23)27(32)30(25)24-17-18(2)14-15-19(24)3/h7-8,12-15,17,20-21H,5-6,9-11,16H2,1-4H3.
What are the key properties of N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide?
N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide has a molecular weight of 431.58 g/mol, XLogP of 5.49, 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-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 42720633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).