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

C19H28N2O — CID 11930966

IUPAC2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2CCC[C@@H]3CCCC[C@@H]32)c1C
InChIInChI=1S/C19H28N2O/c1-14-7-5-10-17(15(14)2)20-19(22)13-21-12-6-9-16-8-3-4-11-18(16)21/h5,7,10,16,18H,3-4,6,8-9,11-13H2,1-2H3,(H,20,22)/t16-,18-/m0/s1
InChIKeyJVBKRPYMVHPCEE-WMZOPIPTSA-N
MW300.45 g/mol
LogP3.90
Rot. Bonds3

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

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 11930966) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID11930966
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2CCC[C@@H]3CCCC[C@@H]32)c1C
InChIInChI=1S/C19H28N2O/c1-14-7-5-10-17(15(14)2)20-19(22)13-21-12-6-9-16-8-3-4-11-18(16)21/h5,7,10,16,18H,3-4,6,8-9,11-13H2,1-2H3,(H,20,22)/t16-,18-/m0/s1
InChIKeyJVBKRPYMVHPCEE-WMZOPIPTSA-N
XLogP3.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 11930988
N-(2,3-dimethylphenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 81490252
1-[2-(2,3-dimethylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441823
N-(2,3-dimethylphenyl)-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide
CID 63250351
2-[4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 8694672
methyl 1-[2-(2,3-dimethylanilino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62025965
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide
CID 11931200
N-(2,3-dimethylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446369
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-aminophenyl)acetamide
CID 82746693
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 73144060
2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 11929445
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide
CID 102681522

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide (CID 11930966) is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CN2CCC[C@@H]3CCCC[C@@H]32)c1C.
What is the InChIKey of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is JVBKRPYMVHPCEE-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H28N2O/c1-14-7-5-10-17(15(14)2)20-19(22)13-21-12-6-9-16-8-3-4-11-18(16)21/h5,7,10,16,18H,3-4,6,8-9,11-13H2,1-2H3,(H,20,22)/t16-,18-/m0/s1.
What are the key properties of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 300.45 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 11930966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).