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

C18H23NO — CID 72615032

IUPAC3-[2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCN(C)c1ccc(C=CC2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C18H23NO/c1-18(2)12-15(11-17(20)13-18)6-5-14-7-9-16(10-8-14)19(3)4/h5-11H,12-13H2,1-4H3
InChIKeyWBLKBQQPUBCALQ-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.08
Rot. Bonds3

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

3-[2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 72615032) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-[2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID72615032
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name3-[2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCN(C)c1ccc(C=CC2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C18H23NO/c1-18(2)12-15(11-17(20)13-18)6-5-14-7-9-16(10-8-14)19(3)4/h5-11H,12-13H2,1-4H3
InChIKeyWBLKBQQPUBCALQ-UHFFFAOYSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 6024327
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 10541205
4-[2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline perchlorate
CID 57347069
4-[(E)-2-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline tetrafluoroborate
CID 178184021
2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 102145224
3-[(E)-2-(2-fluorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 151206601
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
4-[2-[5,5-dimethyl-3-[(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]ethenyl]-N,N-dimethylaniline iodide
CID 139653895
4-[(E)-2-[(3E)-3-(2,2-dimethylpropylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline
CID 89308319
CID 173170394
CID 173170394
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one (CID 72615032) is 3-[2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one is CN(C)c1ccc(C=CC2=CC(=O)CC(C)(C)C2)cc1.
What is the InChIKey of 3-[2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is WBLKBQQPUBCALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-18(2)12-15(11-17(20)13-18)6-5-14-7-9-16(10-8-14)19(3)4/h5-11H,12-13H2,1-4H3.
What are the key properties of 3-[2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one?
3-[2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 269.39 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 72615032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).