3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one

C19H26N2O2 — CID 136579270

IUPAC3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one
SMILESCN(CCC/N=C/C1=C(O)CC(C)(C)CC1=O)c1ccccc1
InChIInChI=1S/C19H26N2O2/c1-19(2)12-17(22)16(18(23)13-19)14-20-10-7-11-21(3)15-8-5-4-6-9-15/h4-6,8-9,14,22H,7,10-13H2,1-3H3/b20-14+
InChIKeyMDUQVSATVPMBMI-XSFVSMFZSA-N
MW314.43 g/mol
LogP3.78
Rot. Bonds6

About 3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one (PubChem CID 136579270) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one
PubChem CID136579270
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one
SMILESCN(CCC/N=C/C1=C(O)CC(C)(C)CC1=O)c1ccccc1
InChIInChI=1S/C19H26N2O2/c1-19(2)12-17(22)16(18(23)13-19)14-20-10-7-11-21(3)15-8-5-4-6-9-15/h4-6,8-9,14,22H,7,10-13H2,1-3H3/b20-14+
InChIKeyMDUQVSATVPMBMI-XSFVSMFZSA-N
XLogP3.78
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-5,5-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]cyclohex-2-en-1-one
CID 154752600
3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one
CID 135406178
4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid
CID 135441968
1-(anilinomethyl)-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-ene-1-carbaldehyde
CID 154938208
3-hydroxy-5,5-dimethyl-2-[(2-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135458971
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one
CID 146459612
(2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid
CID 136707678
3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135492765
(3R)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 136778228
2-[(2-amino-4-benzoylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 170908194
2-bromo-N-[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzamide
CID 135447563
(3S)-1-(3,4-dichlorophenyl)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 136780588

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one (CID 136579270) is 3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one is CN(CCC/N=C/C1=C(O)CC(C)(C)CC1=O)c1ccccc1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one?
The InChIKey is MDUQVSATVPMBMI-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-19(2)12-17(22)16(18(23)13-19)14-20-10-7-11-21(3)15-8-5-4-6-9-15/h4-6,8-9,14,22H,7,10-13H2,1-3H3/b20-14+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one has a molecular weight of 314.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 136579270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).