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

C18H27N2O+ — CID 11931005

IUPAC2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCC[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C18H26N2O/c1-14-8-10-16(11-9-14)19-18(21)13-20-12-4-6-15-5-2-3-7-17(15)20/h8-11,15,17H,2-7,12-13H2,1H3,(H,19,21)/p+1/t15-,17-/m0/s1
InChIKeyNSUSBZQRCUHXMP-RDJZCZTQSA-O
MW287.43 g/mol
LogP2.17
Rot. Bonds3

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

2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 11931005) has the molecular formula C18H27N2O+ and a molecular weight of 287.43 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-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
PubChem CID11931005
Molecular FormulaC18H27N2O+
Molecular Weight287.43 g/mol
Exact Mass287.21
IUPAC Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCC[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C18H26N2O/c1-14-8-10-16(11-9-14)19-18(21)13-20-12-4-6-15-5-2-3-7-17(15)20/h8-11,15,17H,2-7,12-13H2,1H3,(H,19,21)/p+1/t15-,17-/m0/s1
InChIKeyNSUSBZQRCUHXMP-RDJZCZTQSA-O
XLogP2.17
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

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Launch Full Analysis

Related Compounds

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-[(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
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-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11931483
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-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
CID 11931281
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-[4-[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 11931547
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 73144060
2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-methylphenyl)acetamide
CID 9001997
2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]-N,N-dimethylacetamide
CID 11931707
N-(3,4-dimethylphenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 2697923

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-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methylphenyl)acetamide (CID 11931005) is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methylphenyl)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-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[NH+]2CCC[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is NSUSBZQRCUHXMP-RDJZCZTQSA-O. The full InChI is InChI=1S/C18H26N2O/c1-14-8-10-16(11-9-14)19-18(21)13-20-12-4-6-15-5-2-3-7-17(15)20/h8-11,15,17H,2-7,12-13H2,1H3,(H,19,21)/p+1/t15-,17-/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-(4-methylphenyl)acetamide?
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 287.43 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 1 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-(4-methylphenyl)acetamide is sourced from PubChem (CID 11931005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).