N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C21H25Cl2N2O3+ — CID 8993005

IUPACN-(2,3-dichlorophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCCOc1cc2c(cc1OCC)C[NH+](CC(=O)Nc1cccc(Cl)c1Cl)CC2
InChIInChI=1S/C21H24Cl2N2O3/c1-3-27-18-10-14-8-9-25(12-15(14)11-19(18)28-4-2)13-20(26)24-17-7-5-6-16(22)21(17)23/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3,(H,24,26)/p+1
InChIKeyKQHUGNDMYVRLBP-UHFFFAOYSA-O
MW424.35 g/mol
LogP3.37
Rot. Bonds7

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

N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8993005) has the molecular formula C21H25Cl2N2O3+ and a molecular weight of 424.35 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8993005
Molecular FormulaC21H25Cl2N2O3+
Molecular Weight424.35 g/mol
Exact Mass423.12
IUPAC NameN-(2,3-dichlorophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESCCOc1cc2c(cc1OCC)C[NH+](CC(=O)Nc1cccc(Cl)c1Cl)CC2
InChIInChI=1S/C21H24Cl2N2O3/c1-3-27-18-10-14-8-9-25(12-15(14)11-19(18)28-4-2)13-20(26)24-17-7-5-6-16(22)21(17)23/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3,(H,24,26)/p+1
InChIKeyKQHUGNDMYVRLBP-UHFFFAOYSA-O
XLogP3.37
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide with MolForge

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Related Compounds

N-(2,3-dichlorophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760687
N-(4-acetamidophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8993052
N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8992883
N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8993006
3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide
CID 8993398
N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760633
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 8992988
2-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-propylacetamide
CID 8993384
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 11935497
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8993426
N-(3,5-dichloro-2-pyridinyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8786566
N-(2,3-dichlorophenyl)-4-(2-ethoxyphenoxy)butanamide
CID 26364358

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8993005) is N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is CCOc1cc2c(cc1OCC)C[NH+](CC(=O)Nc1cccc(Cl)c1Cl)CC2.
What is the InChIKey of N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is KQHUGNDMYVRLBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24Cl2N2O3/c1-3-27-18-10-14-8-9-25(12-15(14)11-19(18)28-4-2)13-20(26)24-17-7-5-6-16(22)21(17)23/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3,(H,24,26)/p+1.
What are the key properties of N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 424.35 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8993005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).