2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide

C21H31N3O2 — CID 11940393

IUPAC2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CNC(=O)CN2CC[C@H]3CCCC[C@@H]3C2)c1C
InChIInChI=1S/C21H31N3O2/c1-15-6-5-9-19(16(15)2)23-20(25)12-22-21(26)14-24-11-10-17-7-3-4-8-18(17)13-24/h5-6,9,17-18H,3-4,7-8,10-14H2,1-2H3,(H,22,26)(H,23,25)/t17-,18-/m1/s1
InChIKeyJJQBFXWAXBFIDN-QZTJIDSGSA-N
MW357.50 g/mol
LogP2.87
Rot. Bonds5

About 2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide

2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 11940393) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
PubChem CID11940393
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CNC(=O)CN2CC[C@H]3CCCC[C@@H]3C2)c1C
InChIInChI=1S/C21H31N3O2/c1-15-6-5-9-19(16(15)2)23-20(25)12-22-21(26)14-24-11-10-17-7-3-4-8-18(17)13-24/h5-6,9,17-18H,3-4,7-8,10-14H2,1-2H3,(H,22,26)(H,23,25)/t17-,18-/m1/s1
InChIKeyJJQBFXWAXBFIDN-QZTJIDSGSA-N
XLogP2.87
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide with MolForge

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Related Compounds

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)acetamide
CID 11940545
2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 11940434
N-(2,3-dimethylphenyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 78963336
N-(2,3-dimethylphenyl)-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]acetamide
CID 8929916
N-(2,3-dimethylphenyl)-2-(3-fluoropyrrolidin-1-yl)acetamide
CID 171327633
N-(2,3-dimethylphenyl)-2-(3-hydroxy-4-methylpiperidin-1-yl)acetamide
CID 103898054
N-(2,3-dimethylphenyl)-2-[3-(methylamino)pyrrolidin-1-yl]acetamide
CID 81492808
N-(2,3-dimethylphenyl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 62546867
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-iodophenyl)acetamide
CID 11940842
2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 8902404
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,3-dimethylphenyl)acetamide
CID 81495718
ethyl 4-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8931960

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide (CID 11940393) is 2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CNC(=O)CN2CC[C@H]3CCCC[C@@H]3C2)c1C.
What is the InChIKey of 2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is JJQBFXWAXBFIDN-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-15-6-5-9-19(16(15)2)23-20(25)12-22-21(26)14-24-11-10-17-7-3-4-8-18(17)13-24/h5-6,9,17-18H,3-4,7-8,10-14H2,1-2H3,(H,22,26)(H,23,25)/t17-,18-/m1/s1.
What are the key properties of 2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide?
2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 357.50 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 11940393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).