N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide

C21H22ClN3O3 — CID 135875186

IUPACN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)N(CC)Cc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C21H22ClN3O3/c1-3-18(28-15-8-6-5-7-9-15)21(27)25(4-2)13-19-23-17-12-14(22)10-11-16(17)20(26)24-19/h5-12,18H,3-4,13H2,1-2H3,(H,23,24,26)
InChIKeyXQFSEVHOWIOQKK-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.78
Rot. Bonds7

About N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide

N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide (PubChem CID 135875186) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide.

Molecular Properties

Compound NameN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide
PubChem CID135875186
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC NameN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)N(CC)Cc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C21H22ClN3O3/c1-3-18(28-15-8-6-5-7-9-15)21(27)25(4-2)13-19-23-17-12-14(22)10-11-16(17)20(26)24-19/h5-12,18H,3-4,13H2,1-2H3,(H,23,24,26)
InChIKeyXQFSEVHOWIOQKK-UHFFFAOYSA-N
XLogP3.78
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-chlorophenoxy)-N-ethylpropanamide
CID 135941956
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-phenylbutanamide
CID 135903797
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(3-chlorophenoxy)-N-ethylacetamide
CID 135875144
2-benzoyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylbenzamide
CID 135854786
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-naphthalen-2-ylsulfanylacetamide
CID 135579915
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2,6-dimethylphenoxy)-N-ethylacetamide
CID 135875142
N-benzyl-2-(3-chlorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135738162
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 135875146
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 136869743
2-(2,4-dichlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135820980
2-amino-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenylacetamide
CID 137156480
5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide
CID 135931570

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide?
The IUPAC name of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide (CID 135875186) is N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide.
What is the SMILES notation for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide?
The canonical SMILES for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide is CCC(Oc1ccccc1)C(=O)N(CC)Cc1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide?
The InChIKey is XQFSEVHOWIOQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-3-18(28-15-8-6-5-7-9-15)21(27)25(4-2)13-19-23-17-12-14(22)10-11-16(17)20(26)24-19/h5-12,18H,3-4,13H2,1-2H3,(H,23,24,26).
What are the key properties of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide?
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide has a molecular weight of 399.88 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide is sourced from PubChem (CID 135875186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).