2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide

C21H20Cl2FN3O2 — CID 42721138

IUPAC2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CC)C(=O)CCl
InChIInChI=1S/C21H20Cl2FN3O2/c1-3-18(26(4-2)19(28)12-22)20-25-17-8-6-5-7-14(17)21(29)27(20)13-9-10-16(24)15(23)11-13/h5-11,18H,3-4,12H2,1-2H3
InChIKeyZTMBYDWKJQYOQZ-UHFFFAOYSA-N
MW436.31 g/mol
LogP4.72
Rot. Bonds6

About 2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide

2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide (PubChem CID 42721138) has the molecular formula C21H20Cl2FN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide
PubChem CID42721138
Molecular FormulaC21H20Cl2FN3O2
Molecular Weight436.31 g/mol
Exact Mass435.09
IUPAC Name2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CC)C(=O)CCl
InChIInChI=1S/C21H20Cl2FN3O2/c1-3-18(26(4-2)19(28)12-22)20-25-17-8-6-5-7-14(17)21(29)27(20)13-9-10-16(24)15(23)11-13/h5-11,18H,3-4,12H2,1-2H3
InChIKeyZTMBYDWKJQYOQZ-UHFFFAOYSA-N
XLogP4.72
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-4-methoxybenzamide
CID 42721144
1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea
CID 42721167
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide
CID 42721196
N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide
CID 42721209
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylpentanamide
CID 42721110
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3,3-dimethylbutanamide
CID 42717317
N-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide
CID 42721259
1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea
CID 42721265
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylbutanamide
CID 42719333
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 42721218
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 42721216
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 42721170

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide?
The IUPAC name of 2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide (CID 42721138) is 2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide.
What is the SMILES notation for 2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide?
The canonical SMILES for 2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide is CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CC)C(=O)CCl.
What is the InChIKey of 2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide?
The InChIKey is ZTMBYDWKJQYOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN3O2/c1-3-18(26(4-2)19(28)12-22)20-25-17-8-6-5-7-14(17)21(29)27(20)13-9-10-16(24)15(23)11-13/h5-11,18H,3-4,12H2,1-2H3.
What are the key properties of 2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide?
2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide has a molecular weight of 436.31 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide is sourced from PubChem (CID 42721138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).