3-[(E)-2-[4-[1-(ethylamino)-2-hydroxyethyl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one

C20H27NO2 — CID 59987829

IUPAC3-[(E)-2-[4-[1-(ethylamino)-2-hydroxyethyl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCCNC(CO)c1ccc(/C=C/C2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C20H27NO2/c1-4-21-19(14-22)17-9-7-15(8-10-17)5-6-16-11-18(23)13-20(2,3)12-16/h5-11,19,21-22H,4,12-14H2,1-3H3/b6-5+
InChIKeyHFDPXPLNJUUNHR-AATRIKPKSA-N
MW313.44 g/mol
LogP3.66
Rot. Bonds6

About 3-[(E)-2-[4-[1-(ethylamino)-2-hydroxyethyl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one

3-[(E)-2-[4-[1-(ethylamino)-2-hydroxyethyl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 59987829) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-[(E)-2-[4-[1-(ethylamino)-2-hydroxyethyl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(E)-2-[4-[1-(ethylamino)-2-hydroxyethyl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID59987829
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name3-[(E)-2-[4-[1-(ethylamino)-2-hydroxyethyl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCCNC(CO)c1ccc(/C=C/C2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C20H27NO2/c1-4-21-19(14-22)17-9-7-15(8-10-17)5-6-16-11-18(23)13-20(2,3)12-16/h5-11,19,21-22H,4,12-14H2,1-3H3/b6-5+
InChIKeyHFDPXPLNJUUNHR-AATRIKPKSA-N
XLogP3.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxy-1-phenylethyl)-2,2-dimethylbutanamide
CID 55157876
2,6-Bis[4-(methylaminoethanol)benzylidine] cyclohexanone (1)
CID 76401529
(1Z,4Z)-1,5-Bis [4-(methylaminoethanol)phenyl]-1,4-pentadiene-3-one (7)
CID 76401531
2,5-Bis[4-(methylaminoethanol)benzylidene] cyclopentanone (13)
CID 76401533
N-[(2S)-1,3-Dihydroxyundecan-2-yl]-4-heptylbenzamide
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N-[(1R)-2-hydroxy-1-phenylethyl]octanamide
CID 44382914
N-[(2S)-1,3-Dihydroxynonan-2-yl]-4-heptylbenzamide
CID 44421750
N-[(2S)-1,3-Dihydroxypentadecan-2-yl]-4-heptylbenzamide
CID 44421839
(9Z,12Z)-N-(2-hydroxy-1-phenylethyl)octadeca-9,12-dienamide
CID 162643233
4-heptyl-N-[(2S,3S)-3-hydroxyheptadecan-2-yl]benzamide
CID 164613967
4-heptyl-N-[(2R,3R)-3-hydroxyheptadecan-2-yl]benzamide
CID 164614313
4-heptyl-N-[(2S,3R)-3-hydroxyheptadecan-2-yl]benzamide
CID 164619522

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-[1-(ethylamino)-2-hydroxyethyl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(E)-2-[4-[1-(ethylamino)-2-hydroxyethyl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one (CID 59987829) is 3-[(E)-2-[4-[1-(ethylamino)-2-hydroxyethyl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(E)-2-[4-[1-(ethylamino)-2-hydroxyethyl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(E)-2-[4-[1-(ethylamino)-2-hydroxyethyl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one is CCNC(CO)c1ccc(/C=C/C2=CC(=O)CC(C)(C)C2)cc1.
What is the InChIKey of 3-[(E)-2-[4-[1-(ethylamino)-2-hydroxyethyl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is HFDPXPLNJUUNHR-AATRIKPKSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-21-19(14-22)17-9-7-15(8-10-17)5-6-16-11-18(23)13-20(2,3)12-16/h5-11,19,21-22H,4,12-14H2,1-3H3/b6-5+.
What are the key properties of 3-[(E)-2-[4-[1-(ethylamino)-2-hydroxyethyl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one?
3-[(E)-2-[4-[1-(ethylamino)-2-hydroxyethyl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 313.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[4-[1-(ethylamino)-2-hydroxyethyl]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 59987829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).