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

C24H20ClN3O — CID 86276128

IUPACN-benzyl-4-(2-chlorophenyl)-N-ethylquinazoline-2-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1
InChIInChI=1S/C24H20ClN3O/c1-2-28(16-17-10-4-3-5-11-17)24(29)23-26-21-15-9-7-13-19(21)22(27-23)18-12-6-8-14-20(18)25/h3-15H,2,16H2,1H3
InChIKeyURITWCQCSMKHHZ-UHFFFAOYSA-N
MW401.90 g/mol
LogP5.61
Rot. Bonds5

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

N-benzyl-4-(2-chlorophenyl)-N-ethylquinazoline-2-carboxamide (PubChem CID 86276128) has the molecular formula C24H20ClN3O and a molecular weight of 401.90 g/mol. Its IUPAC name is N-benzyl-4-(2-chlorophenyl)-N-ethylquinazoline-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(2-chlorophenyl)-N-ethylquinazoline-2-carboxamide
PubChem CID86276128
Molecular FormulaC24H20ClN3O
Molecular Weight401.90 g/mol
Exact Mass401.13
IUPAC NameN-benzyl-4-(2-chlorophenyl)-N-ethylquinazoline-2-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1
InChIInChI=1S/C24H20ClN3O/c1-2-28(16-17-10-4-3-5-11-17)24(29)23-26-21-15-9-7-13-19(21)22(27-23)18-12-6-8-14-20(18)25/h3-15H,2,16H2,1H3
InChIKeyURITWCQCSMKHHZ-UHFFFAOYSA-N
XLogP5.61
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.90
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-chlorophenyl)-N-ethylquinazoline-2-carboxamide?
The IUPAC name of N-benzyl-4-(2-chlorophenyl)-N-ethylquinazoline-2-carboxamide (CID 86276128) is N-benzyl-4-(2-chlorophenyl)-N-ethylquinazoline-2-carboxamide.
What is the SMILES notation for N-benzyl-4-(2-chlorophenyl)-N-ethylquinazoline-2-carboxamide?
The canonical SMILES for N-benzyl-4-(2-chlorophenyl)-N-ethylquinazoline-2-carboxamide is CCN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1.
What is the InChIKey of N-benzyl-4-(2-chlorophenyl)-N-ethylquinazoline-2-carboxamide?
The InChIKey is URITWCQCSMKHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O/c1-2-28(16-17-10-4-3-5-11-17)24(29)23-26-21-15-9-7-13-19(21)22(27-23)18-12-6-8-14-20(18)25/h3-15H,2,16H2,1H3.
What are the key properties of N-benzyl-4-(2-chlorophenyl)-N-ethylquinazoline-2-carboxamide?
N-benzyl-4-(2-chlorophenyl)-N-ethylquinazoline-2-carboxamide has a molecular weight of 401.90 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-chlorophenyl)-N-ethylquinazoline-2-carboxamide is sourced from PubChem (CID 86276128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).