2-(3-chlorophenyl)-N-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]acetamide

C21H22ClN3O2 — CID 169408350

IUPAC2-(3-chlorophenyl)-N-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]acetamide
SMILESCN(C)CCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
InChIInChI=1S/C21H22ClN3O2/c1-25(2)8-9-27-18-7-6-16-13-23-14-20(19(16)12-18)24-21(26)11-15-4-3-5-17(22)10-15/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,24,26)
InChIKeyXNJZKRXHKUJCAT-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.01
Rot. Bonds7

About 2-(3-chlorophenyl)-N-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]acetamide

2-(3-chlorophenyl)-N-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]acetamide (PubChem CID 169408350) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]acetamide
PubChem CID169408350
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name2-(3-chlorophenyl)-N-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]acetamide
SMILESCN(C)CCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
InChIInChI=1S/C21H22ClN3O2/c1-25(2)8-9-27-18-7-6-16-13-23-14-20(19(16)12-18)24-21(26)11-15-4-3-5-17(22)10-15/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,24,26)
InChIKeyXNJZKRXHKUJCAT-UHFFFAOYSA-N
XLogP4.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]acetamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]acetamide (CID 169408350) is 2-(3-chlorophenyl)-N-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]acetamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]acetamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]acetamide is CN(C)CCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]acetamide?
The InChIKey is XNJZKRXHKUJCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-25(2)8-9-27-18-7-6-16-13-23-14-20(19(16)12-18)24-21(26)11-15-4-3-5-17(22)10-15/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,24,26).
What are the key properties of 2-(3-chlorophenyl)-N-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]acetamide?
2-(3-chlorophenyl)-N-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]acetamide has a molecular weight of 383.88 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]acetamide is sourced from PubChem (CID 169408350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).