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

C20H24ClN2O3+ — CID 8760633

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

N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8760633) has the molecular formula C20H24ClN2O3+ and a molecular weight of 375.88 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
• PubChem CID: 8760633
• Molecular Formula: C20H24ClN2O3+
• Molecular Weight: 375.88 g/mol
• Exact Mass: 375.15
• IUPAC Name: N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
• SMILES: COc1cc2c(cc1OC)C[NH+](CC(=O)Nc1ccc(C)cc1Cl)CC2
• InChI: InChI=1S/C20H23ClN2O3/c1-13-4-5-17(16(21)8-13)22-20(24)12-23-7-6-14-9-18(25-2)19(26-3)10-15(14)11-23/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,22,24)/p+1
• InChIKey: JFZQIYVZUGPBQB-UHFFFAOYSA-O
• XLogP: 2.25
• TPSA: 52.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.88
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?

The IUPAC name of N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8760633) is N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?

The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is COc1cc2c(cc1OC)C[NH+](CC(=O)Nc1ccc(C)cc1Cl)CC2.

What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?

The InChIKey is JFZQIYVZUGPBQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23ClN2O3/c1-13-4-5-17(16(21)8-13)22-20(24)12-23-7-6-14-9-18(25-2)19(26-3)10-15(14)11-23/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,22,24)/p+1.

What are the key properties of N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide?

N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 375.88 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8760633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).