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

C20H22N3O3+ — CID 2086330

IUPACN-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCOc1cc2c(cc1OC)C[NH+](CC(=O)Nc1ccc(C#N)cc1)CC2
InChIInChI=1S/C20H21N3O3/c1-25-18-9-15-7-8-23(12-16(15)10-19(18)26-2)13-20(24)22-17-5-3-14(11-21)4-6-17/h3-6,9-10H,7-8,12-13H2,1-2H3,(H,22,24)/p+1
InChIKeyIDDZHDNCRRDRCW-UHFFFAOYSA-O
MW352.41 g/mol
LogP1.16
Rot. Bonds5

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

N-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 2086330) has the molecular formula C20H22N3O3+ and a molecular weight of 352.41 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID2086330
Molecular FormulaC20H22N3O3+
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC NameN-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCOc1cc2c(cc1OC)C[NH+](CC(=O)Nc1ccc(C#N)cc1)CC2
InChIInChI=1S/C20H21N3O3/c1-25-18-9-15-7-8-23(12-16(15)10-19(18)26-2)13-20(24)22-17-5-3-14(11-21)4-6-17/h3-6,9-10H,7-8,12-13H2,1-2H3,(H,22,24)/p+1
InChIKeyIDDZHDNCRRDRCW-UHFFFAOYSA-O
XLogP1.16
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 8760578
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2107540
N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8993052
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide
CID 8786631
N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760633
N-(2,3-dichlorophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760687
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 8760768
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-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108986354
N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8992883
N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 2088213
N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide
CID 108955433

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 2086330) is N-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is COc1cc2c(cc1OC)C[NH+](CC(=O)Nc1ccc(C#N)cc1)CC2.
What is the InChIKey of N-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is IDDZHDNCRRDRCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3O3/c1-25-18-9-15-7-8-23(12-16(15)10-19(18)26-2)13-20(24)22-17-5-3-14(11-21)4-6-17/h3-6,9-10H,7-8,12-13H2,1-2H3,(H,22,24)/p+1.
What are the key properties of N-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 352.41 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 2086330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).