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

C21H28N2O4 — CID 135408449

IUPAC3-hydroxy-5-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCCN3CCOCC3)=C(O)C2)cc1
InChIInChI=1S/C21H28N2O4/c1-26-18-5-3-16(4-6-18)17-13-20(24)19(21(25)14-17)15-22-7-2-8-23-9-11-27-12-10-23/h3-6,15,17,24H,2,7-14H2,1H3/b22-15+
InChIKeyGOVQUDUDZRTBFL-PXLXIMEGSA-N
MW372.47 g/mol
LogP2.75
Rot. Bonds7

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

3-hydroxy-5-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one (PubChem CID 135408449) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-hydroxy-5-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one
PubChem CID135408449
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name3-hydroxy-5-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCCN3CCOCC3)=C(O)C2)cc1
InChIInChI=1S/C21H28N2O4/c1-26-18-5-3-16(4-6-18)17-13-20(24)19(21(25)14-17)15-22-7-2-8-23-9-11-27-12-10-23/h3-6,15,17,24H,2,7-14H2,1H3/b22-15+
InChIKeyGOVQUDUDZRTBFL-PXLXIMEGSA-N
XLogP2.75
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one
CID 135503982
4-[2-[[2-hydroxy-4-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 146459446
2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135427879
3-hydroxy-5-(4-methoxyphenyl)-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135442021
3-hydroxy-2-(2-methoxyethyliminomethyl)-5-phenylcyclohex-2-en-1-one
CID 135402604
4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 146459472
N-(4-chlorophenyl)-2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]acetamide
CID 135532666
3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)cyclobutan-1-amine
CID 43633750
2-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 167962449
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 135426077
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one
CID 146459594

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one (CID 135408449) is 3-hydroxy-5-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(/C=N/CCCN3CCOCC3)=C(O)C2)cc1.
What is the InChIKey of 3-hydroxy-5-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is GOVQUDUDZRTBFL-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-26-18-5-3-16(4-6-18)17-13-20(24)19(21(25)14-17)15-22-7-2-8-23-9-11-27-12-10-23/h3-6,15,17,24H,2,7-14H2,1H3/b22-15+.
What are the key properties of 3-hydroxy-5-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one?
3-hydroxy-5-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 372.47 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135408449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).