N-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide

C23H27N3O — CID 3038480

IUPACN-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide
SMILESCCN(CC)CCNC(=O)c1cnc(-c2ccccc2C)c2ccccc12
InChIInChI=1S/C23H27N3O/c1-4-26(5-2)15-14-24-23(27)21-16-25-22(18-11-7-6-10-17(18)3)20-13-9-8-12-19(20)21/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,27)
InChIKeyOIMMXIJXYSXFKM-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.28
Rot. Bonds7

About N-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide

N-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide (PubChem CID 3038480) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide
PubChem CID3038480
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC NameN-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide
SMILESCCN(CC)CCNC(=O)c1cnc(-c2ccccc2C)c2ccccc12
InChIInChI=1S/C23H27N3O/c1-4-26(5-2)15-14-24-23(27)21-16-25-22(18-11-7-6-10-17(18)3)20-13-9-8-12-19(20)21/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,27)
InChIKeyOIMMXIJXYSXFKM-UHFFFAOYSA-N
XLogP4.28
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide (CID 3038480) is N-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide is CCN(CC)CCNC(=O)c1cnc(-c2ccccc2C)c2ccccc12.
What is the InChIKey of N-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide?
The InChIKey is OIMMXIJXYSXFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-4-26(5-2)15-14-24-23(27)21-16-25-22(18-11-7-6-10-17(18)3)20-13-9-8-12-19(20)21/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide?
N-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 3038480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).