N-benzyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide

C24H19ClN2O — CID 13272371

IUPACN-benzyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIInChI=1S/C24H19ClN2O/c1-27(16-17-9-3-2-4-10-17)24(28)22-15-18-11-5-6-12-19(18)23(26-22)20-13-7-8-14-21(20)25/h2-15H,16H2,1H3
InChIKeyXCGFVFIAUFWTHT-UHFFFAOYSA-N
MW386.88 g/mol
LogP5.83
Rot. Bonds4

About N-benzyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide

N-benzyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide (PubChem CID 13272371) has the molecular formula C24H19ClN2O and a molecular weight of 386.88 g/mol. Its IUPAC name is N-benzyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
PubChem CID13272371
Molecular FormulaC24H19ClN2O
Molecular Weight386.88 g/mol
Exact Mass386.12
IUPAC NameN-benzyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIInChI=1S/C24H19ClN2O/c1-27(16-17-9-3-2-4-10-17)24(28)22-15-18-11-5-6-12-19(18)23(26-22)20-13-7-8-14-21(20)25/h2-15H,16H2,1H3
InChIKeyXCGFVFIAUFWTHT-UHFFFAOYSA-N
XLogP5.83
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.88
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide?
The IUPAC name of N-benzyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide (CID 13272371) is N-benzyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide.
What is the SMILES notation for N-benzyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide?
The canonical SMILES for N-benzyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide is CN(Cc1ccccc1)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1.
What is the InChIKey of N-benzyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide?
The InChIKey is XCGFVFIAUFWTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O/c1-27(16-17-9-3-2-4-10-17)24(28)22-15-18-11-5-6-12-19(18)23(26-22)20-13-7-8-14-21(20)25/h2-15H,16H2,1H3.
What are the key properties of N-benzyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide?
N-benzyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide has a molecular weight of 386.88 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide is sourced from PubChem (CID 13272371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).