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

C20H28BrN3O2 — CID 11940434

IUPAC2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C20H28BrN3O2/c1-14-10-17(21)6-7-18(14)23-19(25)11-22-20(26)13-24-9-8-15-4-2-3-5-16(15)12-24/h6-7,10,15-16H,2-5,8-9,11-13H2,1H3,(H,22,26)(H,23,25)/t15-,16+/m0/s1
InChIKeyFGMIGMWSQTUMQS-JKSUJKDBSA-N
MW422.37 g/mol
LogP3.32
Rot. Bonds5

About 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

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 (PubChem CID 11940434) has the molecular formula C20H28BrN3O2 and a molecular weight of 422.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
PubChem CID11940434
Molecular FormulaC20H28BrN3O2
Molecular Weight422.37 g/mol
Exact Mass421.14
IUPAC Name2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C20H28BrN3O2/c1-14-10-17(21)6-7-18(14)23-19(25)11-22-20(26)13-24-9-8-15-4-2-3-5-16(15)12-24/h6-7,10,15-16H,2-5,8-9,11-13H2,1H3,(H,22,26)(H,23,25)/t15-,16+/m0/s1
InChIKeyFGMIGMWSQTUMQS-JKSUJKDBSA-N
XLogP3.32
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 11940567
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)acetamide
CID 11940545
N-(4-bromo-2-methylphenyl)-2-(3-hydroxy-4-methylpiperidin-1-yl)acetamide
CID 103898013
2-[3-(1-aminoethyl)piperidin-1-yl]-N-(4-bromo-2-methylphenyl)acetamide;hydrochloride
CID 119925366
N-(4-bromo-2-methylphenyl)-2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]acetamide
CID 17432748
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 27781440
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,4-difluorophenyl)acetamide
CID 11940559
N-(4-bromo-2-methylphenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetamide
CID 17431416
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 119685461
N-(4-bromo-2-methylphenyl)-2-(1-methylpiperidin-2-yl)acetamide
CID 110863034
2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 8583622

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Br)ccc1NC(=O)CNC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is FGMIGMWSQTUMQS-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H28BrN3O2/c1-14-10-17(21)6-7-18(14)23-19(25)11-22-20(26)13-24-9-8-15-4-2-3-5-16(15)12-24/h6-7,10,15-16H,2-5,8-9,11-13H2,1H3,(H,22,26)(H,23,25)/t15-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 422.37 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11940434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).