2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide

C20H28N2O3 — CID 111115927

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide
SMILESCCC(CC)C(O)CNC(=O)CC1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C20H28N2O3/c1-4-15(5-2)19(24)13-21-20(25)12-18-17-9-7-6-8-16(17)10-11-22(18)14(3)23/h6-11,15,18-19,24H,4-5,12-13H2,1-3H3,(H,21,25)
InChIKeyFPHSYDBXBYSEBB-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.86
Rot. Bonds7

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide (PubChem CID 111115927) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide
PubChem CID111115927
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide
SMILESCCC(CC)C(O)CNC(=O)CC1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C20H28N2O3/c1-4-15(5-2)19(24)13-21-20(25)12-18-17-9-7-6-8-16(17)10-11-22(18)14(3)23/h6-11,15,18-19,24H,4-5,12-13H2,1-3H3,(H,21,25)
InChIKeyFPHSYDBXBYSEBB-UHFFFAOYSA-N
XLogP2.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
CID 134044607
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride
CID 119260378
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)acetamide
CID 78819865
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide
CID 78854714
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(4-chlorophenyl)propyl]acetamide
CID 51317725
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 51317292
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]acetamide
CID 8963976
5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid
CID 119234430
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 94122491
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-aminohexan-2-yl)acetamide;hydrochloride
CID 119261364
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide
CID 51925291

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide (CID 111115927) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide is CCC(CC)C(O)CNC(=O)CC1c2ccccc2C=CN1C(C)=O.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide?
The InChIKey is FPHSYDBXBYSEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-4-15(5-2)19(24)13-21-20(25)12-18-17-9-7-6-8-16(17)10-11-22(18)14(3)23/h6-11,15,18-19,24H,4-5,12-13H2,1-3H3,(H,21,25).
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide has a molecular weight of 344.45 g/mol, XLogP of 2.86, 7 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-ethyl-2-hydroxypentyl)acetamide is sourced from PubChem (CID 111115927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).