(4-oxo-3H-quinazolin-2-yl)methyl 2-(butylamino)benzoate

C20H21N3O3 — CID 135734780

IUPAC(4-oxo-3H-quinazolin-2-yl)methyl 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H21N3O3/c1-2-3-12-21-16-10-6-5-9-15(16)20(25)26-13-18-22-17-11-7-4-8-14(17)19(24)23-18/h4-11,21H,2-3,12-13H2,1H3,(H,22,23,24)
InChIKeyBTKGDANPBWZNDT-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.49
Rot. Bonds7

About (4-oxo-3H-quinazolin-2-yl)methyl 2-(butylamino)benzoate

(4-oxo-3H-quinazolin-2-yl)methyl 2-(butylamino)benzoate (PubChem CID 135734780) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (4-oxo-3H-quinazolin-2-yl)methyl 2-(butylamino)benzoate.

Molecular Properties

Compound Name(4-oxo-3H-quinazolin-2-yl)methyl 2-(butylamino)benzoate
PubChem CID135734780
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(4-oxo-3H-quinazolin-2-yl)methyl 2-(butylamino)benzoate
SMILESCCCCNc1ccccc1C(=O)OCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H21N3O3/c1-2-3-12-21-16-10-6-5-9-15(16)20(25)26-13-18-22-17-11-7-4-8-14(17)19(24)23-18/h4-11,21H,2-3,12-13H2,1H3,(H,22,23,24)
InChIKeyBTKGDANPBWZNDT-UHFFFAOYSA-N
XLogP3.49
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-3H-quinazolin-2-yl)methyl 2-ethoxybenzoate
CID 135734893
(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate
CID 135473691
(4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 135815739
(4-oxo-3H-quinazolin-2-yl)methyl 4-ethylbenzoate
CID 135734851
(4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate
CID 135734936
2-[(2-amino-2-methylpropoxy)methyl]-3H-quinazolin-4-one
CID 136767041
(4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate
CID 135734942
(4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate
CID 135734946
(4-oxo-3H-quinazolin-2-yl)methyl 4-(2-acetamidoethyl)benzoate
CID 135665444
[2-(methylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 7150142
(4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate
CID 135734891
(4-oxo-3H-quinazolin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 135734742

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl 2-(butylamino)benzoate?
The IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl 2-(butylamino)benzoate (CID 135734780) is (4-oxo-3H-quinazolin-2-yl)methyl 2-(butylamino)benzoate.
What is the SMILES notation for (4-oxo-3H-quinazolin-2-yl)methyl 2-(butylamino)benzoate?
The canonical SMILES for (4-oxo-3H-quinazolin-2-yl)methyl 2-(butylamino)benzoate is CCCCNc1ccccc1C(=O)OCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-quinazolin-2-yl)methyl 2-(butylamino)benzoate?
The InChIKey is BTKGDANPBWZNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-2-3-12-21-16-10-6-5-9-15(16)20(25)26-13-18-22-17-11-7-4-8-14(17)19(24)23-18/h4-11,21H,2-3,12-13H2,1H3,(H,22,23,24).
What are the key properties of (4-oxo-3H-quinazolin-2-yl)methyl 2-(butylamino)benzoate?
(4-oxo-3H-quinazolin-2-yl)methyl 2-(butylamino)benzoate has a molecular weight of 351.41 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-quinazolin-2-yl)methyl 2-(butylamino)benzoate is sourced from PubChem (CID 135734780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).