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

C18H26N2O — CID 100848339

IUPAC2-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-phenylacetamide
SMILESC[C@@H]1CCC[C@@H]2CCCN(CC(=O)Nc3ccccc3)[C@H]21
InChIInChI=1S/C18H26N2O/c1-14-7-5-8-15-9-6-12-20(18(14)15)13-17(21)19-16-10-3-2-4-11-16/h2-4,10-11,14-15,18H,5-9,12-13H2,1H3,(H,19,21)/t14-,15-,18+/m1/s1
InChIKeyRQMKDTOHBAISKM-RKVPGOIHSA-N
MW286.42 g/mol
LogP3.53
Rot. Bonds3

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

2-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-phenylacetamide (PubChem CID 100848339) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-phenylacetamide
PubChem CID100848339
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name2-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-phenylacetamide
SMILESC[C@@H]1CCC[C@@H]2CCCN(CC(=O)Nc3ccccc3)[C@H]21
InChIInChI=1S/C18H26N2O/c1-14-7-5-8-15-9-6-12-20(18(14)15)13-17(21)19-16-10-3-2-4-11-16/h2-4,10-11,14-15,18H,5-9,12-13H2,1H3,(H,19,21)/t14-,15-,18+/m1/s1
InChIKeyRQMKDTOHBAISKM-RKVPGOIHSA-N
XLogP3.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-phenyl-2-(2-phenylpyrrolidin-1-yl)acetamide
CID 18137699
2-[2-(aminomethyl)piperidin-1-yl]-N-phenylacetamide
CID 43186987
1-(2-anilino-2-oxoethyl)piperidine-2-carboxylic acid
CID 43441072
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 73144060
N-(4-benzoylphenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 22447957
(2S)-1-[2-(2-acetylanilino)-2-oxoethyl]-N-phenylpyrrolidine-2-carboxamide
CID 51725831
N-(4-methoxyphenyl)-2-[(2R)-2-phenylpyrrolidin-1-yl]acetamide
CID 40810435
2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-phenylacetamide
CID 7800483
1-[2-(methylcarbamoylamino)-2-oxoethyl]-N-phenylpyrrolidine-2-carboxamide
CID 42948760
N-(4-carbamothioylphenyl)-2-(2,3-dimethylpiperidin-1-yl)acetamide
CID 62125001
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-phenylpropanamide
CID 102681637
N-(4-ethylphenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide
CID 95774756

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-phenylacetamide (CID 100848339) is 2-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-phenylacetamide is C[C@@H]1CCC[C@@H]2CCCN(CC(=O)Nc3ccccc3)[C@H]21.
What is the InChIKey of 2-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-phenylacetamide?
The InChIKey is RQMKDTOHBAISKM-RKVPGOIHSA-N. The full InChI is InChI=1S/C18H26N2O/c1-14-7-5-8-15-9-6-12-20(18(14)15)13-17(21)19-16-10-3-2-4-11-16/h2-4,10-11,14-15,18H,5-9,12-13H2,1H3,(H,19,21)/t14-,15-,18+/m1/s1.
What are the key properties of 2-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-phenylacetamide?
2-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-phenylacetamide has a molecular weight of 286.42 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 100848339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).