5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one

C21H29N3O4 — CID 135408451

IUPAC5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCN3CCNCC3)=C(O)C2)cc1OC
InChIInChI=1S/C21H29N3O4/c1-27-20-4-3-15(13-21(20)28-2)16-11-18(25)17(19(26)12-16)14-23-7-10-24-8-5-22-6-9-24/h3-4,13-14,16,22,25H,5-12H2,1-2H3/b23-14+
InChIKeyISHFEKGONXIUQU-OEAKJJBVSA-N
MW387.48 g/mol
LogP1.94
Rot. Bonds7

About 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one

5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one (PubChem CID 135408451) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one
PubChem CID135408451
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCN3CCNCC3)=C(O)C2)cc1OC
InChIInChI=1S/C21H29N3O4/c1-27-20-4-3-15(13-21(20)28-2)16-11-18(25)17(19(26)12-16)14-23-7-10-24-8-5-22-6-9-24/h3-4,13-14,16,22,25H,5-12H2,1-2H3/b23-14+
InChIKeyISHFEKGONXIUQU-OEAKJJBVSA-N
XLogP1.94
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-Dimethoxyphenyl)-2-[(2-hydroxyethylamino)methylidene]cyclohexane-1,3-dione
CID 135408450
5-(3,4-Dimethoxyphenyl)-2-({[2-(4-hexanoylpiperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
CID 135447089
2-({[2-(4-Hexanoylpiperazin-1-yl)ethyl]amino}methylidene)-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135513622
5-(4-Methoxyphenyl)-2-({[3-(4-morpholinyl)propyl]amino}methylene)-1,3-cyclohexanedione
CID 135408449
5-(4-Methoxyphenyl)-2-({[2-(morpholin-4-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
CID 135435901
5-(4-Methoxyphenyl)-2-({[2-(4-propanoylpiperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
CID 135503982
5-(4-Methoxyphenyl)-2-[(2-piperazin-1-ylethylamino)methylidene]cyclohexane-1,3-dione
CID 135426194
2-({[2-(4-Acetylpiperazin-1-yl)ethyl]amino}methylidene)-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135408425
2-[2-(Dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 146459656
2-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}methylidene)-5-phenylcyclohexane-1,3-dione
CID 135411452
2-({[2-(4-Acetylpiperazin-1-yl)ethyl]amino}methylidene)-5-(3,4-dimethoxyphenyl)cyclohexane-1,3-dione
CID 135449254
2-[2-(Dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 177380416

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one (CID 135408451) is 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(/C=N/CCN3CCNCC3)=C(O)C2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is ISHFEKGONXIUQU-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-27-20-4-3-15(13-21(20)28-2)16-11-18(25)17(19(26)12-16)14-23-7-10-24-8-5-22-6-9-24/h3-4,13-14,16,22,25H,5-12H2,1-2H3/b23-14+.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 387.48 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135408451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).