2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide

C22H35N2O3+ — CID 11935497

IUPAC2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESCCOc1cc2c(cc1OCC)C[NH+](CC(=O)N[C@H]1CCCC[C@@H]1C)CC2
InChIInChI=1S/C22H34N2O3/c1-4-26-20-12-17-10-11-24(14-18(17)13-21(20)27-5-2)15-22(25)23-19-9-7-6-8-16(19)3/h12-13,16,19H,4-11,14-15H2,1-3H3,(H,23,25)/p+1/t16-,19-/m0/s1
InChIKeyLOYRGMMYHWNJGK-LPHOPBHVSA-O
MW375.53 g/mol
LogP2.12
Rot. Bonds7

About 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide

2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide (PubChem CID 11935497) has the molecular formula C22H35N2O3+ and a molecular weight of 375.53 g/mol. Its IUPAC name is 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
PubChem CID11935497
Molecular FormulaC22H35N2O3+
Molecular Weight375.53 g/mol
Exact Mass375.26
IUPAC Name2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESCCOc1cc2c(cc1OCC)C[NH+](CC(=O)N[C@H]1CCCC[C@@H]1C)CC2
InChIInChI=1S/C22H34N2O3/c1-4-26-20-12-17-10-11-24(14-18(17)13-21(20)27-5-2)15-22(25)23-19-9-7-6-8-16(19)3/h12-13,16,19H,4-11,14-15H2,1-3H3,(H,23,25)/p+1/t16-,19-/m0/s1
InChIKeyLOYRGMMYHWNJGK-LPHOPBHVSA-O
XLogP2.12
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide with MolForge

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Related Compounds

N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8519842
N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8993052
N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 2088213
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8993426
N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8992883
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9436251
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8687877
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8744449
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897490
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 11932259
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8691283
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712143

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide (CID 11935497) is 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide is CCOc1cc2c(cc1OCC)C[NH+](CC(=O)N[C@H]1CCCC[C@@H]1C)CC2.
What is the InChIKey of 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is LOYRGMMYHWNJGK-LPHOPBHVSA-O. The full InChI is InChI=1S/C22H34N2O3/c1-4-26-20-12-17-10-11-24(14-18(17)13-21(20)27-5-2)15-22(25)23-19-9-7-6-8-16(19)3/h12-13,16,19H,4-11,14-15H2,1-3H3,(H,23,25)/p+1/t16-,19-/m0/s1.
What are the key properties of 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 375.53 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 11935497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).