3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one

C16H26N2O3 — CID 135406178

IUPAC3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCCN2CCOCC2)=C(O)C1
InChIInChI=1S/C16H26N2O3/c1-16(2)10-14(19)13(15(20)11-16)12-17-4-3-5-18-6-8-21-9-7-18/h12,19H,3-11H2,1-2H3/b17-12+
InChIKeyATFURPGMTUAVLU-SFQUDFHCSA-N
MW294.39 g/mol
LogP1.98
Rot. Bonds5

About 3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one (PubChem CID 135406178) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one
PubChem CID135406178
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCCN2CCOCC2)=C(O)C1
InChIInChI=1S/C16H26N2O3/c1-16(2)10-14(19)13(15(20)11-16)12-17-4-3-5-18-6-8-21-9-7-18/h12,19H,3-11H2,1-2H3/b17-12+
InChIKeyATFURPGMTUAVLU-SFQUDFHCSA-N
XLogP1.98
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one
CID 135408449
(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
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one
CID 146459612
4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide
CID 135619807
5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7530411
ethyl (2S)-2-cyano-3-(3-morpholin-4-ylpropylimino)propanoate
CID 8811188
5-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]cyclohex-2-en-1-one
CID 154938177
N-(3-morpholin-4-ylpropyl)-1-(2-nitrophenyl)methanimine
CID 25268897
N'-(3-morpholin-4-ylpropyl)propanimidamide
CID 63175512
5-methyl-4-(3-morpholin-4-ylpropyliminomethyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 156601270
(1R,5R)-6,6-dimethyl-2-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]bicyclo[3.1.0]hexan-3-one
CID 7068319
3,4-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 25246712

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one (CID 135406178) is 3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/CCCN2CCOCC2)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is ATFURPGMTUAVLU-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-16(2)10-14(19)13(15(20)11-16)12-17-4-3-5-18-6-8-21-9-7-18/h12,19H,3-11H2,1-2H3/b17-12+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 294.39 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135406178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).