2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide

C22H27ClN2O4 — CID 87008728

About 2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide

2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide (PubChem CID 87008728) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
• PubChem CID: 87008728
• Molecular Formula: C22H27ClN2O4
• Molecular Weight: 418.92 g/mol
• Exact Mass: 418.17
• IUPAC Name: 2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
• SMILES: COc1ccc(Cl)cc1CC(=O)NCCN1CCc2cc(OC)c(OC)cc2C1
• InChI: InChI=1S/C22H27ClN2O4/c1-27-19-5-4-18(23)10-16(19)13-22(26)24-7-9-25-8-6-15-11-20(28-2)21(29-3)12-17(15)14-25/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,24,26)
• InChIKey: JSHRZXMTKYNNSG-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.92
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide?

The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide (CID 87008728) is 2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide.

What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide?

The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide is COc1ccc(Cl)cc1CC(=O)NCCN1CCc2cc(OC)c(OC)cc2C1.

What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide?

The InChIKey is JSHRZXMTKYNNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-27-19-5-4-18(23)10-16(19)13-22(26)24-7-9-25-8-6-15-11-20(28-2)21(29-3)12-17(15)14-25/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,24,26).

What are the key properties of 2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide?

2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide has a molecular weight of 418.92 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide is sourced from PubChem (CID 87008728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).