2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one

C21H25N3O — CID 3634718

IUPAC2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one
SMILESCCCCNC(C)c1nc2ccccc2c(=O)n1-c1ccccc1C
InChIInChI=1S/C21H25N3O/c1-4-5-14-22-16(3)20-23-18-12-8-7-11-17(18)21(25)24(20)19-13-9-6-10-15(19)2/h6-13,16,22H,4-5,14H2,1-3H3
InChIKeyGKJZFZCOJKOZHR-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.14
Rot. Bonds6

About 2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one

2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 3634718) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one
PubChem CID3634718
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one
SMILESCCCCNC(C)c1nc2ccccc2c(=O)n1-c1ccccc1C
InChIInChI=1S/C21H25N3O/c1-4-5-14-22-16(3)20-23-18-12-8-7-11-17(18)21(25)24(20)19-13-9-6-10-15(19)2/h6-13,16,22H,4-5,14H2,1-3H3
InChIKeyGKJZFZCOJKOZHR-UHFFFAOYSA-N
XLogP4.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-(butylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 7236674
2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 7481861
2-[(1R)-1-(butylamino)ethyl]-3-propylquinazolin-4-one
CID 7283524
2-[(1S)-1-(butylamino)ethyl]-3-propylquinazolin-4-one
CID 7283521
2-[1-(benzylamino)ethyl]-3-(2,5-dimethylphenyl)quinazolin-4-one
CID 3997986
N-butyl-2-methyl-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42718979
1-butyl-3-(2-methylphenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42718557
3-(2-methylphenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea
CID 42718560
2-[(1S)-1-(ethylamino)ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 769883
N-butyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588355
1-ethyl-3-(2-methylphenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42718248
2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
CID 1055194

Frequently Asked Questions

What is the IUPAC name of 2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one (CID 3634718) is 2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one is CCCCNC(C)c1nc2ccccc2c(=O)n1-c1ccccc1C.
What is the InChIKey of 2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is GKJZFZCOJKOZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-4-5-14-22-16(3)20-23-18-12-8-7-11-17(18)21(25)24(20)19-13-9-6-10-15(19)2/h6-13,16,22H,4-5,14H2,1-3H3.
What are the key properties of 2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one?
2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 335.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(butylamino)ethyl]-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 3634718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).