N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C18H27N2O+ — CID 8519842

IUPACN-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C18H26N2O/c1-14-6-2-5-9-17(14)19-18(21)13-20-11-10-15-7-3-4-8-16(15)12-20/h3-4,7-8,14,17H,2,5-6,9-13H2,1H3,(H,19,21)/p+1/t14-,17+/m1/s1
InChIKeyDPEGBKCRHNDOHE-PBHICJAKSA-O
MW287.43 g/mol
LogP1.32
Rot. Bonds3

About N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8519842) has the molecular formula C18H27N2O+ and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8519842
Molecular FormulaC18H27N2O+
Molecular Weight287.43 g/mol
Exact Mass287.21
IUPAC NameN-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C18H26N2O/c1-14-6-2-5-9-17(14)19-18(21)13-20-11-10-15-7-3-4-8-16(15)12-20/h3-4,7-8,14,17H,2,5-6,9-13H2,1H3,(H,19,21)/p+1/t14-,17+/m1/s1
InChIKeyDPEGBKCRHNDOHE-PBHICJAKSA-O
XLogP1.32
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide with MolForge

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Related Compounds

2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 11935497
2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 9442923
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8744449
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8687877
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8691283
2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7224248
N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897181
2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 51166113
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 11929378
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 11933131
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 11929223
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9389566

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8519842) is N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is C[C@@H]1CCCC[C@@H]1NC(=O)C[NH+]1CCc2ccccc2C1.
What is the InChIKey of N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is DPEGBKCRHNDOHE-PBHICJAKSA-O. The full InChI is InChI=1S/C18H26N2O/c1-14-6-2-5-9-17(14)19-18(21)13-20-11-10-15-7-3-4-8-16(15)12-20/h3-4,7-8,14,17H,2,5-6,9-13H2,1H3,(H,19,21)/p+1/t14-,17+/m1/s1.
What are the key properties of N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 287.43 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8519842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).