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

C19H29N2O3+ — CID 11930995

IUPAC2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)C[NH+]2CCC[C@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C19H28N2O3/c1-23-15-9-10-18(24-2)16(12-15)20-19(22)13-21-11-5-7-14-6-3-4-8-17(14)21/h9-10,12,14,17H,3-8,11,13H2,1-2H3,(H,20,22)/p+1/t14-,17+/m1/s1
InChIKeyVWMULOXOTYZBMK-PBHICJAKSA-O
MW333.45 g/mol
LogP1.88
Rot. Bonds5

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

2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 11930995) has the molecular formula C19H29N2O3+ and a molecular weight of 333.45 g/mol. Its IUPAC name is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
PubChem CID11930995
Molecular FormulaC19H29N2O3+
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)C[NH+]2CCC[C@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C19H28N2O3/c1-23-15-9-10-18(24-2)16(12-15)20-19(22)13-21-11-5-7-14-6-3-4-8-17(14)21/h9-10,12,14,17H,3-8,11,13H2,1-2H3,(H,20,22)/p+1/t14-,17+/m1/s1
InChIKeyVWMULOXOTYZBMK-PBHICJAKSA-O
XLogP1.88
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2-methoxyphenyl)acetamide
CID 11931097
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 11931197
N-(5-chloro-2-methoxyphenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8853708
1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 6945137
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 11930996
methyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate
CID 11931113
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 11931005
ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931419
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide
CID 8832470
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8832379
[2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2391445

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?
The IUPAC name of 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) is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)C[NH+]2CCC[C@H]3CCCC[C@@H]32)c1.
What is the InChIKey of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?
The InChIKey is VWMULOXOTYZBMK-PBHICJAKSA-O. The full InChI is InChI=1S/C19H28N2O3/c1-23-15-9-10-18(24-2)16(12-15)20-19(22)13-21-11-5-7-14-6-3-4-8-17(14)21/h9-10,12,14,17H,3-8,11,13H2,1-2H3,(H,20,22)/p+1/t14-,17+/m1/s1.
What are the key properties of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 333.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 11930995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).