2-acetamido-2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide

C19H16ClN3O2 — CID 156906427

IUPAC2-acetamido-2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide
SMILESCC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C19H16ClN3O2/c1-12(24)22-18(13-6-4-7-15(20)9-13)19(25)23-17-11-21-10-14-5-2-3-8-16(14)17/h2-11,18H,1H3,(H,22,24)(H,23,25)
InChIKeyTWJHVIHWLJPSHA-UHFFFAOYSA-N
MW353.81 g/mol
LogP3.70
Rot. Bonds4

About 2-acetamido-2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide

2-acetamido-2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide (PubChem CID 156906427) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is 2-acetamido-2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide.

Molecular Properties

Compound Name2-acetamido-2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide
PubChem CID156906427
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name2-acetamido-2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide
SMILESCC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C19H16ClN3O2/c1-12(24)22-18(13-6-4-7-15(20)9-13)19(25)23-17-11-21-10-14-5-2-3-8-16(14)17/h2-11,18H,1H3,(H,22,24)(H,23,25)
InChIKeyTWJHVIHWLJPSHA-UHFFFAOYSA-N
XLogP3.70
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11654739
3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270887
3-amino-2-(3-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 127031252
N-sec-Butyl-1-(2-chlorophenyl)isoquinoline-3-carboxamide
CID 11500992
Dipeptidyl nitrile inhibitor, 16
CID 44224126
MAT-POS-64942dd0-3
CID 156906282
EDJ-MED-d1555997-1
CID 156906283
JIN-POS-6dc588a4-13
CID 156906375
2-(3-chloro-4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
CID 156906712
RAL-THA-2d450e86-14
CID 156906720
2-(3,5-difluorophenyl)-N-(isoquinolin-4-yl)acetamide
CID 156906721
PET-UNK-dd44aeb6-1
CID 156907011

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide?
The IUPAC name of 2-acetamido-2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide (CID 156906427) is 2-acetamido-2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide.
What is the SMILES notation for 2-acetamido-2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide?
The canonical SMILES for 2-acetamido-2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide is CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1.
What is the InChIKey of 2-acetamido-2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide?
The InChIKey is TWJHVIHWLJPSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-12(24)22-18(13-6-4-7-15(20)9-13)19(25)23-17-11-21-10-14-5-2-3-8-16(14)17/h2-11,18H,1H3,(H,22,24)(H,23,25).
What are the key properties of 2-acetamido-2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide?
2-acetamido-2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide has a molecular weight of 353.81 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-(3-chlorophenyl)-N-isoquinolin-4-ylacetamide is sourced from PubChem (CID 156906427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).