4-(2-chlorophenyl)-N-ethyl-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide

C25H22ClN3O — CID 86276126

IUPAC4-(2-chlorophenyl)-N-ethyl-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide
SMILESCCN(Cc1ccc(C)cc1)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1
InChIInChI=1S/C25H22ClN3O/c1-3-29(16-18-14-12-17(2)13-15-18)25(30)24-27-22-11-7-5-9-20(22)23(28-24)19-8-4-6-10-21(19)26/h4-15H,3,16H2,1-2H3
InChIKeyWJYKBEUCKVZESJ-UHFFFAOYSA-N
MW415.92 g/mol
LogP5.92
Rot. Bonds5

About 4-(2-chlorophenyl)-N-ethyl-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide

4-(2-chlorophenyl)-N-ethyl-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide (PubChem CID 86276126) has the molecular formula C25H22ClN3O and a molecular weight of 415.92 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-ethyl-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-ethyl-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide
PubChem CID86276126
Molecular FormulaC25H22ClN3O
Molecular Weight415.92 g/mol
Exact Mass415.15
IUPAC Name4-(2-chlorophenyl)-N-ethyl-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide
SMILESCCN(Cc1ccc(C)cc1)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1
InChIInChI=1S/C25H22ClN3O/c1-3-29(16-18-14-12-17(2)13-15-18)25(30)24-27-22-11-7-5-9-20(22)23(28-24)19-8-4-6-10-21(19)26/h4-15H,3,16H2,1-2H3
InChIKeyWJYKBEUCKVZESJ-UHFFFAOYSA-N
XLogP5.92
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-ethyl-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-N-ethyl-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide (CID 86276126) is 4-(2-chlorophenyl)-N-ethyl-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-ethyl-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-ethyl-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide is CCN(Cc1ccc(C)cc1)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1.
What is the InChIKey of 4-(2-chlorophenyl)-N-ethyl-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide?
The InChIKey is WJYKBEUCKVZESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O/c1-3-29(16-18-14-12-17(2)13-15-18)25(30)24-27-22-11-7-5-9-20(22)23(28-24)19-8-4-6-10-21(19)26/h4-15H,3,16H2,1-2H3.
What are the key properties of 4-(2-chlorophenyl)-N-ethyl-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide?
4-(2-chlorophenyl)-N-ethyl-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide has a molecular weight of 415.92 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-ethyl-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide is sourced from PubChem (CID 86276126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).