(5S)-3-(3,5-dimethylanilino)-5-(furan-2-yl)cyclohex-2-en-1-one

C18H19NO2 — CID 951276

IUPAC(5S)-3-(3,5-dimethylanilino)-5-(furan-2-yl)cyclohex-2-en-1-one
SMILESCc1cc(C)cc(NC2=CC(=O)C[C@@H](c3ccco3)C2)c1
InChIInChI=1S/C18H19NO2/c1-12-6-13(2)8-15(7-12)19-16-9-14(10-17(20)11-16)18-4-3-5-21-18/h3-8,11,14,19H,9-10H2,1-2H3/t14-/m0/s1
InChIKeyGOTWOIBOGABBNR-AWEZNQCLSA-N
MW281.36 g/mol
LogP4.34
Rot. Bonds3

About (5S)-3-(3,5-dimethylanilino)-5-(furan-2-yl)cyclohex-2-en-1-one

(5S)-3-(3,5-dimethylanilino)-5-(furan-2-yl)cyclohex-2-en-1-one (PubChem CID 951276) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (5S)-3-(3,5-dimethylanilino)-5-(furan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-(3,5-dimethylanilino)-5-(furan-2-yl)cyclohex-2-en-1-one
PubChem CID951276
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name(5S)-3-(3,5-dimethylanilino)-5-(furan-2-yl)cyclohex-2-en-1-one
SMILESCc1cc(C)cc(NC2=CC(=O)C[C@@H](c3ccco3)C2)c1
InChIInChI=1S/C18H19NO2/c1-12-6-13(2)8-15(7-12)19-16-9-14(10-17(20)11-16)18-4-3-5-21-18/h3-8,11,14,19H,9-10H2,1-2H3/t14-/m0/s1
InChIKeyGOTWOIBOGABBNR-AWEZNQCLSA-N
XLogP4.34
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethylanilino)-5-(furan-2-yl)cyclohex-2-en-1-one
CID 3708096
(5R)-5-(furan-2-yl)-3-(4-methoxyanilino)cyclohex-2-en-1-one
CID 797847
(5S)-5-(furan-2-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]cyclohex-2-en-1-one
CID 1332960
(5R)-3-amino-5-(furan-2-yl)cyclohex-2-en-1-one
CID 30033441
N'-[(5R)-5-(furan-2-yl)-3-oxocyclohexen-1-yl]pyridine-3-carbohydrazide
CID 797840
3-(3,5-dimethylanilino)cyclohex-2-en-1-one
CID 1280882
1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one
CID 43903741
(3S,4aR)-3-(furan-2-yl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one
CID 15981595
3-(furan-2-yl)spiro[5.6]dodeca-8,10-diene-1,5-dione
CID 102347424
2-(cyclopropanecarbonyl)-5-(furan-2-yl)cyclohexane-1,3-dione
CID 52950845
(7R)-7-(furan-2-yl)-N-(4-methylphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 29159336
[(E)-[(5S)-5-(furan-2-yl)-3-methylcyclohex-2-en-1-ylidene]amino]urea
CID 39355292

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3,5-dimethylanilino)-5-(furan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of (5S)-3-(3,5-dimethylanilino)-5-(furan-2-yl)cyclohex-2-en-1-one (CID 951276) is (5S)-3-(3,5-dimethylanilino)-5-(furan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-(3,5-dimethylanilino)-5-(furan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-(3,5-dimethylanilino)-5-(furan-2-yl)cyclohex-2-en-1-one is Cc1cc(C)cc(NC2=CC(=O)C[C@@H](c3ccco3)C2)c1.
What is the InChIKey of (5S)-3-(3,5-dimethylanilino)-5-(furan-2-yl)cyclohex-2-en-1-one?
The InChIKey is GOTWOIBOGABBNR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19NO2/c1-12-6-13(2)8-15(7-12)19-16-9-14(10-17(20)11-16)18-4-3-5-21-18/h3-8,11,14,19H,9-10H2,1-2H3/t14-/m0/s1.
What are the key properties of (5S)-3-(3,5-dimethylanilino)-5-(furan-2-yl)cyclohex-2-en-1-one?
(5S)-3-(3,5-dimethylanilino)-5-(furan-2-yl)cyclohex-2-en-1-one has a molecular weight of 281.36 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(3,5-dimethylanilino)-5-(furan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 951276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).