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

C21H26ClN3O3 — CID 86766182

IUPACN-(4-chlorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide
SMILESCOc1cc2c(cc1OC)CN(CCNCC(=O)Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C21H26ClN3O3/c1-27-19-11-15-7-9-25(14-16(15)12-20(19)28-2)10-8-23-13-21(26)24-18-5-3-17(22)4-6-18/h3-6,11-12,23H,7-10,13-14H2,1-2H3,(H,24,26)
InChIKeyICIBLDLHKUYHRQ-UHFFFAOYSA-N
MW403.91 g/mol
LogP2.94
Rot. Bonds8

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

N-(4-chlorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide (PubChem CID 86766182) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide
PubChem CID86766182
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC NameN-(4-chlorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide
SMILESCOc1cc2c(cc1OC)CN(CCNCC(=O)Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C21H26ClN3O3/c1-27-19-11-15-7-9-25(14-16(15)12-20(19)28-2)10-8-23-13-21(26)24-18-5-3-17(22)4-6-18/h3-6,11-12,23H,7-10,13-14H2,1-2H3,(H,24,26)
InChIKeyICIBLDLHKUYHRQ-UHFFFAOYSA-N
XLogP2.94
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-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-Chlorophenyl)-2-((2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl) amino)acetamide (35b)
CID 86766189
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)ethylamino]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide (CID 86766182) is N-(4-chlorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide is COc1cc2c(cc1OC)CN(CCNCC(=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)ethylamino]acetamide?
The InChIKey is ICIBLDLHKUYHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-27-19-11-15-7-9-25(14-16(15)12-20(19)28-2)10-8-23-13-21(26)24-18-5-3-17(22)4-6-18/h3-6,11-12,23H,7-10,13-14H2,1-2H3,(H,24,26).
What are the key properties of N-(4-chlorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide?
N-(4-chlorophenyl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]acetamide has a molecular weight of 403.91 g/mol, XLogP of 2.94, 8 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)ethylamino]acetamide is sourced from PubChem (CID 86766182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).