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

C17H22Cl2N2O — CID 11931116

IUPAC2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide
SMILESO=C(CN1CCC[C@H]2CCCC[C@@H]21)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H22Cl2N2O/c18-13-7-8-15(14(19)10-13)20-17(22)11-21-9-3-5-12-4-1-2-6-16(12)21/h7-8,10,12,16H,1-6,9,11H2,(H,20,22)/t12-,16+/m1/s1
InChIKeyCYPGVSQTEVYTCO-WBMJQRKESA-N
MW341.28 g/mol
LogP4.59
Rot. Bonds3

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

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide (PubChem CID 11931116) has the molecular formula C17H22Cl2N2O and a molecular weight of 341.28 g/mol. Its IUPAC name is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide
PubChem CID11931116
Molecular FormulaC17H22Cl2N2O
Molecular Weight341.28 g/mol
Exact Mass340.11
IUPAC Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide
SMILESO=C(CN1CCC[C@H]2CCCC[C@@H]21)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H22Cl2N2O/c18-13-7-8-15(14(19)10-13)20-17(22)11-21-9-3-5-12-4-1-2-6-16(12)21/h7-8,10,12,16H,1-6,9,11H2,(H,20,22)/t12-,16+/m1/s1
InChIKeyCYPGVSQTEVYTCO-WBMJQRKESA-N
XLogP4.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 54.59
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-(2,3,4-trifluorophenyl)acetamide
CID 11931084
N-(5-chloro-2-pyridinyl)-2-[(2S)-2-cyclohexylpyrrolidin-1-yl]acetamide
CID 95576835
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 8686385
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(5-amino-2-fluorophenyl)acetamide
CID 82751891
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(4-amino-2-methylphenyl)acetamide
CID 65319594
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide
CID 11931200
2-[(2S)-2-[(3R)-1-benzylpiperidin-3-yl]pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 52538581
2-[2-(1-benzylpiperidin-3-yl)pyrrolidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 47084616
1-[2-(2,5-dichloroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441795
N-(4-amino-2-chlorophenyl)-2-(2-methylpyrrolidin-1-yl)acetamide
CID 54882152
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 11930966
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-aminophenyl)acetamide
CID 82746693

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide (CID 11931116) is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide is O=C(CN1CCC[C@H]2CCCC[C@@H]21)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide?
The InChIKey is CYPGVSQTEVYTCO-WBMJQRKESA-N. The full InChI is InChI=1S/C17H22Cl2N2O/c18-13-7-8-15(14(19)10-13)20-17(22)11-21-9-3-5-12-4-1-2-6-16(12)21/h7-8,10,12,16H,1-6,9,11H2,(H,20,22)/t12-,16+/m1/s1.
What are the key properties of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide?
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide has a molecular weight of 341.28 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide is sourced from PubChem (CID 11931116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).