N-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

C22H27ClN2O3 — CID 8992948

IUPACN-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCCOc1cc2c(cc1OCC)CN(CC(=O)NCc1ccccc1Cl)CC2
InChIInChI=1S/C22H27ClN2O3/c1-3-27-20-11-16-9-10-25(14-18(16)12-21(20)28-4-2)15-22(26)24-13-17-7-5-6-8-19(17)23/h5-8,11-12H,3-4,9-10,13-15H2,1-2H3,(H,24,26)
InChIKeyKWGKKPQVBBDWMI-UHFFFAOYSA-N
MW402.92 g/mol
LogP3.81
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

N-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (PubChem CID 8992948) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
PubChem CID8992948
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCCOc1cc2c(cc1OCC)CN(CC(=O)NCc1ccccc1Cl)CC2
InChIInChI=1S/C22H27ClN2O3/c1-3-27-20-11-16-9-10-25(14-18(16)12-21(20)28-4-2)15-22(26)24-13-17-7-5-6-8-19(17)23/h5-8,11-12H,3-4,9-10,13-15H2,1-2H3,(H,24,26)
InChIKeyKWGKKPQVBBDWMI-UHFFFAOYSA-N
XLogP3.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8993006
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,6-diethylphenyl)acetamide
CID 8992967
N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8992902
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide
CID 8993026
2-[[2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylacetamide
CID 8993438
N-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8992890
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 8993451
N-benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4905131
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide
CID 8993209
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8993313
ethyl N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528067
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 8993348

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (CID 8992948) is N-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is CCOc1cc2c(cc1OCC)CN(CC(=O)NCc1ccccc1Cl)CC2.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The InChIKey is KWGKKPQVBBDWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-3-27-20-11-16-9-10-25(14-18(16)12-21(20)28-4-2)15-22(26)24-13-17-7-5-6-8-19(17)23/h5-8,11-12H,3-4,9-10,13-15H2,1-2H3,(H,24,26).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
N-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide has a molecular weight of 402.92 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 8992948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).