2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylacetamide

C22H24ClN3O2 — CID 3905892

IUPAC2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylacetamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(C)C(=O)CCl
InChIInChI=1S/C22H24ClN3O2/c1-5-19(25(4)20(27)13-23)21-24-18-9-7-6-8-17(18)22(28)26(21)16-11-10-14(2)15(3)12-16/h6-12,19H,5,13H2,1-4H3
InChIKeyIEQRDBYCSPVYBN-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.15
Rot. Bonds5

About 2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylacetamide

2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylacetamide (PubChem CID 3905892) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylacetamide.

Molecular Properties

Compound Name2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylacetamide
PubChem CID3905892
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylacetamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(C)C(=O)CCl
InChIInChI=1S/C22H24ClN3O2/c1-5-19(25(4)20(27)13-23)21-24-18-9-7-6-8-17(18)22(28)26(21)16-11-10-14(2)15(3)12-16/h6-12,19H,5,13H2,1-4H3
InChIKeyIEQRDBYCSPVYBN-UHFFFAOYSA-N
XLogP4.15
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.15
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-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylbutanamide
CID 42719333
3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide
CID 42719322
3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea
CID 42657564
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylcyclopropanecarboxamide
CID 42719339
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 3920095
N,3-dimethyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]butanamide
CID 42719114
N-[(1R)-1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-phenylacetamide
CID 1060280
N-benzyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylmethoxyacetamide
CID 3247947
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethyl-3-(2-methylphenyl)urea
CID 4301001
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide
CID 3897517
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylpentanamide
CID 42721110
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethyl-3-(4-methylphenyl)urea
CID 5031532

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylacetamide?
The IUPAC name of 2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylacetamide (CID 3905892) is 2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylacetamide.
What is the SMILES notation for 2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylacetamide?
The canonical SMILES for 2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylacetamide is CCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(C)C(=O)CCl.
What is the InChIKey of 2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylacetamide?
The InChIKey is IEQRDBYCSPVYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-5-19(25(4)20(27)13-23)21-24-18-9-7-6-8-17(18)22(28)26(21)16-11-10-14(2)15(3)12-16/h6-12,19H,5,13H2,1-4H3.
What are the key properties of 2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylacetamide?
2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylacetamide has a molecular weight of 397.91 g/mol, XLogP of 4.15, 5 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-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylacetamide is sourced from PubChem (CID 3905892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).