1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone

C21H32N2O2 — CID 59396356

IUPAC1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone
SMILESCC[C@H](O)CNCC(=O)N1CCc2ccccc2C1C1CCCCC1
InChIInChI=1S/C21H32N2O2/c1-2-18(24)14-22-15-20(25)23-13-12-16-8-6-7-11-19(16)21(23)17-9-4-3-5-10-17/h6-8,11,17-18,21-22,24H,2-5,9-10,12-15H2,1H3/t18-,21?/m0/s1
InChIKeyKQGRQNVNAQMLFP-YMXDCFFPSA-N
MW344.50 g/mol
LogP3.05
Rot. Bonds6

About 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone

1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone (PubChem CID 59396356) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone.

Molecular Properties

Compound Name1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone
PubChem CID59396356
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone
SMILESCC[C@H](O)CNCC(=O)N1CCc2ccccc2C1C1CCCCC1
InChIInChI=1S/C21H32N2O2/c1-2-18(24)14-22-15-20(25)23-13-12-16-8-6-7-11-19(16)21(23)17-9-4-3-5-10-17/h6-8,11,17-18,21-22,24H,2-5,9-10,12-15H2,1H3/t18-,21?/m0/s1
InChIKeyKQGRQNVNAQMLFP-YMXDCFFPSA-N
XLogP3.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone with MolForge

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Related Compounds

(3S,4aS,8aS)-2-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyldecahydroisoquinoline-3-carboxamide
CID 9865804
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 4885140
(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]propanamide
CID 24997666
1-[({2-[(1S)-1-cyclohexyl-3,4-dihydroisoquinolin-2(1H)-yl]-2-oxoethyl}amino)methyl]cyclohexanol
CID 25067546
1-(1-cyclohexyl-7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 25119856
1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 25119857
2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 25119860
1-(8-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396210
2-[(1-hydroxycyclohexyl)methylamino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 59396246
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396249
2-[(1-hydroxycyclohexyl)methylamino]-1-(1-pentan-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396348
1-(1-cyclohexyl-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396534

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone?
The IUPAC name of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone (CID 59396356) is 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone.
What is the SMILES notation for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone?
The canonical SMILES for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone is CC[C@H](O)CNCC(=O)N1CCc2ccccc2C1C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone?
The InChIKey is KQGRQNVNAQMLFP-YMXDCFFPSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-2-18(24)14-22-15-20(25)23-13-12-16-8-6-7-11-19(16)21(23)17-9-4-3-5-10-17/h6-8,11,17-18,21-22,24H,2-5,9-10,12-15H2,1H3/t18-,21?/m0/s1.
What are the key properties of 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone?
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone has a molecular weight of 344.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone is sourced from PubChem (CID 59396356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).