2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride

C17H24ClN3O2 — CID 119260378

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCCC(C)N.Cl
InChIInChI=1S/C17H23N3O2.ClH/c1-12(18)7-9-19-17(22)11-16-15-6-4-3-5-14(15)8-10-20(16)13(2)21;/h3-6,8,10,12,16H,7,9,11,18H2,1-2H3,(H,19,22);1H
InChIKeyGKSCPXMZXJZVQB-UHFFFAOYSA-N
MW337.85 g/mol
LogP2.23
Rot. Bonds5

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride

2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride (PubChem CID 119260378) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride
PubChem CID119260378
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCCC(C)N.Cl
InChIInChI=1S/C17H23N3O2.ClH/c1-12(18)7-9-19-17(22)11-16-15-6-4-3-5-14(15)8-10-20(16)13(2)21;/h3-6,8,10,12,16H,7,9,11,18H2,1-2H3,(H,19,22);1H
InChIKeyGKSCPXMZXJZVQB-UHFFFAOYSA-N
XLogP2.23
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid
CID 119234430
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide
CID 111115927
2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
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2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide
CID 60566558
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CID 8963976
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-aminohexan-2-yl)acetamide
CID 119261365
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 29261700
4-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]benzamide
CID 26009427
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CID 51238433
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 51317292
1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1-methyl-3-(2-methylpropyl)thiourea
CID 43033635
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 166216312

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride (CID 119260378) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride is CC(=O)N1C=Cc2ccccc2C1CC(=O)NCCC(C)N.Cl.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride?
The InChIKey is GKSCPXMZXJZVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.ClH/c1-12(18)7-9-19-17(22)11-16-15-6-4-3-5-14(15)8-10-20(16)13(2)21;/h3-6,8,10,12,16H,7,9,11,18H2,1-2H3,(H,19,22);1H.
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride has a molecular weight of 337.85 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride is sourced from PubChem (CID 119260378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).