N-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide

C21H23N3O — CID 164989416

IUPACN-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide
SMILESCN(C(=O)c1cncc2ccccc12)C(C)(C)N(C)c1ccccc1
InChIInChI=1S/C21H23N3O/c1-21(2,23(3)17-11-6-5-7-12-17)24(4)20(25)19-15-22-14-16-10-8-9-13-18(16)19/h5-15H,1-4H3
InChIKeyIGUZNTDWRUKFML-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.18
Rot. Bonds4

About N-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide

N-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide (PubChem CID 164989416) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is N-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide
PubChem CID164989416
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC NameN-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide
SMILESCN(C(=O)c1cncc2ccccc12)C(C)(C)N(C)c1ccccc1
InChIInChI=1S/C21H23N3O/c1-21(2,23(3)17-11-6-5-7-12-17)24(4)20(25)19-15-22-14-16-10-8-9-13-18(16)19/h5-15H,1-4H3
InChIKeyIGUZNTDWRUKFML-UHFFFAOYSA-N
XLogP4.18
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-methyl-N-[2-(N-methylanilino)propan-2-yl]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

Related Compounds

3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one
CID 116600011
N-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide
CID 86947050
3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid
CID 120516852
(E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one
CID 19431957
2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid
CID 120517309
2-(tert-butylamino)-1-isoquinolin-4-ylethanone
CID 116588849
1-isoquinolin-4-yl-2-methoxy-2-phenylethanone
CID 116751473
2-(ethylamino)-1-isoquinolin-4-yl-2-methylpropan-1-one
CID 116566069
2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one
CID 114038329
isoquinolin-4-yl-(4-methylsulfanylphenyl)methanone
CID 114971965
N-[[2-chloro-3-(chloromethyl)anilino]methyl]-N-methylisoquinoline-4-carboxamide
CID 140611465
isoquinolin-4-yl(pyrimidin-2-yl)methanone
CID 63939192

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide?
The IUPAC name of N-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide (CID 164989416) is N-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide?
The canonical SMILES for N-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide is CN(C(=O)c1cncc2ccccc12)C(C)(C)N(C)c1ccccc1.
What is the InChIKey of N-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide?
The InChIKey is IGUZNTDWRUKFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-21(2,23(3)17-11-6-5-7-12-17)24(4)20(25)19-15-22-14-16-10-8-9-13-18(16)19/h5-15H,1-4H3.
What are the key properties of N-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide?
N-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide is sourced from PubChem (CID 164989416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).