2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide

C18H27N2O2+ — CID 11931097

IUPAC2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)C[NH+]1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H26N2O2/c1-22-17-11-5-3-9-15(17)19-18(21)13-20-12-6-8-14-7-2-4-10-16(14)20/h3,5,9,11,14,16H,2,4,6-8,10,12-13H2,1H3,(H,19,21)/p+1/t14-,16-/m0/s1
InChIKeyMDZKXWOQPLSDRE-HOCLYGCPSA-O
MW303.43 g/mol
LogP1.87
Rot. Bonds4

About 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide

2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 11931097) has the molecular formula C18H27N2O2+ and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID11931097
Molecular FormulaC18H27N2O2+
Molecular Weight303.43 g/mol
Exact Mass303.21
IUPAC Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)C[NH+]1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H26N2O2/c1-22-17-11-5-3-9-15(17)19-18(21)13-20-12-6-8-14-7-2-4-10-16(14)20/h3,5,9,11,14,16H,2,4,6-8,10,12-13H2,1H3,(H,19,21)/p+1/t14-,16-/m0/s1
InChIKeyMDZKXWOQPLSDRE-HOCLYGCPSA-O
XLogP1.87
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide with MolForge

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Related Compounds

2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 11930995
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide
CID 11920704
2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]-N-cyclopentylbenzamide
CID 11931481
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 11931005
2-cyclohexyl-N-(2-methoxyphenyl)acetamide
CID 880879
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8831992
N-[2-(2-methoxyanilino)-2-oxoethyl]cyclobutanecarboxamide
CID 112998571
2-(cyclopentyloxyamino)-N-(2-methoxyphenyl)acetamide
CID 83228402
[2-(2-methoxyanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2364845
N-cyclohexyl-2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 40588524
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 11931269
N-[2-(2-methoxyanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 110687182

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide (CID 11931097) is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)C[NH+]1CCC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is MDZKXWOQPLSDRE-HOCLYGCPSA-O. The full InChI is InChI=1S/C18H26N2O2/c1-22-17-11-5-3-9-15(17)19-18(21)13-20-12-6-8-14-7-2-4-10-16(14)20/h3,5,9,11,14,16H,2,4,6-8,10,12-13H2,1H3,(H,19,21)/p+1/t14-,16-/m0/s1.
What are the key properties of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide?
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 303.43 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 11931097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).