2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C21H32N2O3 — CID 47006373

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2CCC3CCCCC3C2)cc1OC
InChIInChI=1S/C21H32N2O3/c1-25-19-8-7-16(13-20(19)26-2)9-11-22-21(24)15-23-12-10-17-5-3-4-6-18(17)14-23/h7-8,13,17-18H,3-6,9-12,14-15H2,1-2H3,(H,22,24)
InChIKeyFRXTUKPKZWGEBX-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.87
Rot. Bonds7

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 47006373) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID47006373
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2CCC3CCCCC3C2)cc1OC
InChIInChI=1S/C21H32N2O3/c1-25-19-8-7-16(13-20(19)26-2)9-11-22-21(24)15-23-12-10-17-5-3-4-6-18(17)14-23/h7-8,13,17-18H,3-6,9-12,14-15H2,1-2H3,(H,22,24)
InChIKeyFRXTUKPKZWGEBX-UHFFFAOYSA-N
XLogP2.87
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-aminopiperidin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrochloride
CID 119908061
1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909301
(3R)-1-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]piperidine-3-carboxamide
CID 9306106
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]acetamide
CID 60502651
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxocyclohexyl)acetamide
CID 101465774
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 18083473
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 3901143
tert-butyl N-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826258
2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 71783603
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 37112241
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46650400

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 47006373) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CN2CCC3CCCCC3C2)cc1OC.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is FRXTUKPKZWGEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-25-19-8-7-16(13-20(19)26-2)9-11-22-21(24)15-23-12-10-17-5-3-4-6-18(17)14-23/h7-8,13,17-18H,3-6,9-12,14-15H2,1-2H3,(H,22,24).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 360.50 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 47006373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).