4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide

C20H19ClN2O — CID 70931135

IUPAC4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc3cnccc23)c(Cl)c1
InChIInChI=1S/C20H19ClN2O/c1-20(2,3)14-7-8-16(17(21)11-14)19(24)23-18-6-4-5-13-12-22-10-9-15(13)18/h4-12H,1-3H3,(H,23,24)
InChIKeyCQAPWLHIKOXPCO-UHFFFAOYSA-N
MW338.84 g/mol
LogP5.44
Rot. Bonds2

About 4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide

4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide (PubChem CID 70931135) has the molecular formula C20H19ClN2O and a molecular weight of 338.84 g/mol. Its IUPAC name is 4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide
PubChem CID70931135
Molecular FormulaC20H19ClN2O
Molecular Weight338.84 g/mol
Exact Mass338.12
IUPAC Name4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc3cnccc23)c(Cl)c1
InChIInChI=1S/C20H19ClN2O/c1-20(2,3)14-7-8-16(17(21)11-14)19(24)23-18-6-4-5-13-12-22-10-9-15(13)18/h4-12H,1-3H3,(H,23,24)
InChIKeyCQAPWLHIKOXPCO-UHFFFAOYSA-N
XLogP5.44
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.84
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide 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

2-amino-3-chloro-N-isoquinolin-5-ylbenzamide
CID 115540126
2-amino-5-chloro-N-isoquinolin-5-ylpyridine-4-carboxamide
CID 114922399
2-chloro-N-isoquinolin-5-ylfuran-3-carboxamide
CID 106685472
N-isoquinolin-5-yl-2-methylbenzamide
CID 110483002
2-amino-N-isoquinolin-5-yl-2-methylpropanamide
CID 61264999
N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide
CID 3817645
4-tert-butyl-N-(5-chloronaphthalen-1-yl)-2-methylbenzamide
CID 71046726
N-isoquinolin-5-yl-3,3-dimethylbutanamide
CID 29371824
4-(3,3-dimethylbut-1-ynyl)-2-fluoro-N-isoquinolin-5-yl-3-methoxybenzamide
CID 11853891
2-amino-3-fluoro-N-isoquinolin-5-ylpyridine-4-carboxamide
CID 105385052
1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea
CID 11485180
N-isoquinolin-5-yl-3,5-dimethoxybenzamide
CID 8763148

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide?
The IUPAC name of 4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide (CID 70931135) is 4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide.
What is the SMILES notation for 4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide?
The canonical SMILES for 4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc3cnccc23)c(Cl)c1.
What is the InChIKey of 4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide?
The InChIKey is CQAPWLHIKOXPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O/c1-20(2,3)14-7-8-16(17(21)11-14)19(24)23-18-6-4-5-13-12-22-10-9-15(13)18/h4-12H,1-3H3,(H,23,24).
What are the key properties of 4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide?
4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide has a molecular weight of 338.84 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide is sourced from PubChem (CID 70931135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).