N-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide

C17H14ClN3O — CID 24986557

IUPACN-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide
SMILESCC(=O)Nc1cc2ccccc2c(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C17H14ClN3O/c1-11(22)19-16-9-12-5-2-3-8-15(12)17(21-16)20-14-7-4-6-13(18)10-14/h2-10H,1H3,(H2,19,20,21,22)
InChIKeyXRVVGGJYNRCEQU-UHFFFAOYSA-N
MW311.77 g/mol
LogP4.59
Rot. Bonds3

About N-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide

N-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide (PubChem CID 24986557) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is N-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide
PubChem CID24986557
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC NameN-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide
SMILESCC(=O)Nc1cc2ccccc2c(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C17H14ClN3O/c1-11(22)19-16-9-12-5-2-3-8-15(12)17(21-16)20-14-7-4-6-13(18)10-14/h2-10H,1H3,(H2,19,20,21,22)
InChIKeyXRVVGGJYNRCEQU-UHFFFAOYSA-N
XLogP4.59
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(3-chlorophenyl)isoquinolin-1-amine
CID 57429047
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 56587846
N-[1-(propanoylamino)isoquinolin-3-yl]propanamide
CID 69038931
2-N-(3-chlorophenyl)-4-N-phenylquinazoline-2,4-diamine
CID 46850879
4-(4-chloroanilino)-N-(3-chlorophenyl)quinazoline-2-carboxamide
CID 20966031
N-[3-[[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112929714
N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112903681
N-[3-[(4-anilinoquinazolin-2-yl)amino]phenyl]acetamide
CID 71690531
N'-(3-acetamidophenyl)-N-(3-chlorophenyl)oxamide
CID 108516501
N-[4-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112965949
N-(3-acetamidophenyl)-6-(3-chloroanilino)pyridazine-3-carboxamide
CID 109128669

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide?
The IUPAC name of N-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide (CID 24986557) is N-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide.
What is the SMILES notation for N-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide?
The canonical SMILES for N-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide is CC(=O)Nc1cc2ccccc2c(Nc2cccc(Cl)c2)n1.
What is the InChIKey of N-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide?
The InChIKey is XRVVGGJYNRCEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O/c1-11(22)19-16-9-12-5-2-3-8-15(12)17(21-16)20-14-7-4-6-13(18)10-14/h2-10H,1H3,(H2,19,20,21,22).
What are the key properties of N-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide?
N-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide has a molecular weight of 311.77 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloroanilino)isoquinolin-3-yl]acetamide is sourced from PubChem (CID 24986557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).