N-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide

C21H24ClN3O4 — CID 86766189

IUPACN-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C21H24ClN3O4/c1-28-18-9-14-7-8-25(13-15(14)10-19(18)29-2)21(27)12-23-11-20(26)24-17-5-3-16(22)4-6-17/h3-6,9-10,23H,7-8,11-13H2,1-2H3,(H,24,26)
InChIKeyRJJMRLBBLFSHON-UHFFFAOYSA-N
MW417.89 g/mol
LogP2.47
Rot. Bonds7

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

N-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide (PubChem CID 86766189) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide
PubChem CID86766189
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC NameN-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C21H24ClN3O4/c1-28-18-9-14-7-8-25(13-15(14)10-19(18)29-2)21(27)12-23-11-20(26)24-17-5-3-16(22)4-6-17/h3-6,9-10,23H,7-8,11-13H2,1-2H3,(H,24,26)
InChIKeyRJJMRLBBLFSHON-UHFFFAOYSA-N
XLogP2.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide with MolForge

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Related Compounds

2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)amino)-N-(4-fluorophenyl)acetamide (34a)
CID 86766181
N-(3-Chloro-4-fluorophenyl)-2-((2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl) ethyl)amino)acetamide (34c)
CID 86766183
2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl) amino)-N-(4-fluorophenyl)acetamide (35a)
CID 86766188
N-(3-Chloro-4-fluorophenyl)-2-((2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl)amino)acetamide (35c)
CID 86766190
Mefeclorazine
CID 3064105
1-(4-Chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 727786
N-(4-Chlorophenyl)-2-((2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)amino) acetamide (34b)
CID 86766182
N-(4-Cyanophenyl)-2-((2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)amino) acetamide (34d)
CID 86766184
2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl) amino)-N-phenylacetamide (HWL-892)
CID 86766187
N-(4-Cyanophenyl)-2-((2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl) amino)acetamide (35d)
CID 86766191
N-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbothioamide
CID 1858385
6,7-dimethoxy-1-methyl-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2812737

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide (CID 86766189) is N-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide is COc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(Cl)cc1)CC2.
What is the InChIKey of N-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide?
The InChIKey is RJJMRLBBLFSHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-28-18-9-14-7-8-25(13-15(14)10-19(18)29-2)21(27)12-23-11-20(26)24-17-5-3-16(22)4-6-17/h3-6,9-10,23H,7-8,11-13H2,1-2H3,(H,24,26).
What are the key properties of N-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide?
N-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide has a molecular weight of 417.89 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide is sourced from PubChem (CID 86766189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).