N-benzyl-4-(4-chlorophenyl)-N-methylquinazoline-2-carboxamide

C23H18ClN3O — CID 90655966

IUPACN-benzyl-4-(4-chlorophenyl)-N-methylquinazoline-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1nc(-c2ccc(Cl)cc2)c2ccccc2n1
InChIInChI=1S/C23H18ClN3O/c1-27(15-16-7-3-2-4-8-16)23(28)22-25-20-10-6-5-9-19(20)21(26-22)17-11-13-18(24)14-12-17/h2-14H,15H2,1H3
InChIKeyXJWDEDVKXWHSDI-UHFFFAOYSA-N
MW387.87 g/mol
LogP5.22
Rot. Bonds4

About N-benzyl-4-(4-chlorophenyl)-N-methylquinazoline-2-carboxamide

N-benzyl-4-(4-chlorophenyl)-N-methylquinazoline-2-carboxamide (PubChem CID 90655966) has the molecular formula C23H18ClN3O and a molecular weight of 387.87 g/mol. Its IUPAC name is N-benzyl-4-(4-chlorophenyl)-N-methylquinazoline-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(4-chlorophenyl)-N-methylquinazoline-2-carboxamide
PubChem CID90655966
Molecular FormulaC23H18ClN3O
Molecular Weight387.87 g/mol
Exact Mass387.11
IUPAC NameN-benzyl-4-(4-chlorophenyl)-N-methylquinazoline-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1nc(-c2ccc(Cl)cc2)c2ccccc2n1
InChIInChI=1S/C23H18ClN3O/c1-27(15-16-7-3-2-4-8-16)23(28)22-25-20-10-6-5-9-19(20)21(26-22)17-11-13-18(24)14-12-17/h2-14H,15H2,1H3
InChIKeyXJWDEDVKXWHSDI-UHFFFAOYSA-N
XLogP5.22
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.87
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-chlorophenyl)-N-methylquinazoline-2-carboxamide?
The IUPAC name of N-benzyl-4-(4-chlorophenyl)-N-methylquinazoline-2-carboxamide (CID 90655966) is N-benzyl-4-(4-chlorophenyl)-N-methylquinazoline-2-carboxamide.
What is the SMILES notation for N-benzyl-4-(4-chlorophenyl)-N-methylquinazoline-2-carboxamide?
The canonical SMILES for N-benzyl-4-(4-chlorophenyl)-N-methylquinazoline-2-carboxamide is CN(Cc1ccccc1)C(=O)c1nc(-c2ccc(Cl)cc2)c2ccccc2n1.
What is the InChIKey of N-benzyl-4-(4-chlorophenyl)-N-methylquinazoline-2-carboxamide?
The InChIKey is XJWDEDVKXWHSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O/c1-27(15-16-7-3-2-4-8-16)23(28)22-25-20-10-6-5-9-19(20)21(26-22)17-11-13-18(24)14-12-17/h2-14H,15H2,1H3.
What are the key properties of N-benzyl-4-(4-chlorophenyl)-N-methylquinazoline-2-carboxamide?
N-benzyl-4-(4-chlorophenyl)-N-methylquinazoline-2-carboxamide has a molecular weight of 387.87 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-chlorophenyl)-N-methylquinazoline-2-carboxamide is sourced from PubChem (CID 90655966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).