2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide

C18H16ClN3O — CID 122553534

IUPAC2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide
SMILESO=C(CN(Cl)Cc1ccccc1)Nc1ccc2cnccc2c1
InChIInChI=1S/C18H16ClN3O/c19-22(12-14-4-2-1-3-5-14)13-18(23)21-17-7-6-16-11-20-9-8-15(16)10-17/h1-11H,12-13H2,(H,21,23)
InChIKeyGMECEUOXUVSTPQ-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.83
Rot. Bonds5

About 2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide

2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide (PubChem CID 122553534) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide.

Molecular Properties

Compound Name2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide
PubChem CID122553534
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide
SMILESO=C(CN(Cl)Cc1ccccc1)Nc1ccc2cnccc2c1
InChIInChI=1S/C18H16ClN3O/c19-22(12-14-4-2-1-3-5-14)13-18(23)21-17-7-6-16-11-20-9-8-15(16)10-17/h1-11H,12-13H2,(H,21,23)
InChIKeyGMECEUOXUVSTPQ-UHFFFAOYSA-N
XLogP3.83
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide 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

N-isoquinolin-6-yl-3-phenylpropanamide
CID 24999503
N-isoquinolin-6-ylpropanamide;dihydrochloride
CID 66599624
3-amino-N-isoquinolin-6-ylpropanamide;ethane
CID 153349000
N-isoquinolin-6-ylbutanamide
CID 118007953
2-[(3-fluorophenyl)methylamino]-N-isoquinolin-6-ylacetamide
CID 24998256
N-isoquinolin-6-yl-3-phenylprop-2-ynamide
CID 135200057
N-isoquinolin-6-yl-2-(3-methylanilino)acetamide
CID 59857964
2-[isoquinolin-6-ylmethyl(methyl)amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 146148809
N-chloro-N-isoquinolin-6-yl-1-phenylmethanesulfonamide
CID 87522036
N-isoquinolin-6-yl-2-piperidin-1-ylacetamide
CID 134249863
sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
CID 159567121
[4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate
CID 145314427

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide?
The IUPAC name of 2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide (CID 122553534) is 2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide.
What is the SMILES notation for 2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide?
The canonical SMILES for 2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide is O=C(CN(Cl)Cc1ccccc1)Nc1ccc2cnccc2c1.
What is the InChIKey of 2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide?
The InChIKey is GMECEUOXUVSTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c19-22(12-14-4-2-1-3-5-14)13-18(23)21-17-7-6-16-11-20-9-8-15(16)10-17/h1-11H,12-13H2,(H,21,23).
What are the key properties of 2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide?
2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide has a molecular weight of 325.80 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(chloro)amino]-N-isoquinolin-6-ylacetamide is sourced from PubChem (CID 122553534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).