N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C20H30N3O4+ — CID 2088213

IUPACN-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCOc1cc2c(cc1OC)C[NH+](CC(=O)NC(=O)NC1CCCCC1)CC2
InChIInChI=1S/C20H29N3O4/c1-26-17-10-14-8-9-23(12-15(14)11-18(17)27-2)13-19(24)22-20(25)21-16-6-4-3-5-7-16/h10-11,16H,3-9,12-13H2,1-2H3,(H2,21,22,24,25)/p+1
InChIKeyXMMVMQNESUNBQB-UHFFFAOYSA-O
MW376.48 g/mol
LogP0.80
Rot. Bonds5

About N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 2088213) has the molecular formula C20H30N3O4+ and a molecular weight of 376.48 g/mol. Its IUPAC name is N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID2088213
Molecular FormulaC20H30N3O4+
Molecular Weight376.48 g/mol
Exact Mass376.22
IUPAC NameN-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCOc1cc2c(cc1OC)C[NH+](CC(=O)NC(=O)NC1CCCCC1)CC2
InChIInChI=1S/C20H29N3O4/c1-26-17-10-14-8-9-23(12-15(14)11-18(17)27-2)13-19(24)22-20(25)21-16-6-4-3-5-7-16/h10-11,16H,3-9,12-13H2,1-2H3,(H2,21,22,24,25)/p+1
InChIKeyXMMVMQNESUNBQB-UHFFFAOYSA-O
XLogP0.80
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8719636
N-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897089
N-(cyclopentylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8760393
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide
CID 8786631
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 11935497
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 3939967
N-(cyclohexylcarbamoyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2655453
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8993426
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013227
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 8760578
N-(3,5-dichloro-2-pyridinyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8786566
N-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 2086330

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 2088213) is N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is COc1cc2c(cc1OC)C[NH+](CC(=O)NC(=O)NC1CCCCC1)CC2.
What is the InChIKey of N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is XMMVMQNESUNBQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29N3O4/c1-26-17-10-14-8-9-23(12-15(14)11-18(17)27-2)13-19(24)22-20(25)21-16-6-4-3-5-7-16/h10-11,16H,3-9,12-13H2,1-2H3,(H2,21,22,24,25)/p+1.
What are the key properties of N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 376.48 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 2088213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).