2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one

C26H32N4O2 — CID 163690719

IUPAC2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one
SMILESCCN1CCN(CC/N=C/C2=C(O)CC(c3ccc(-c4ccncc4)cc3)CC2=O)CC1
InChIInChI=1S/C26H32N4O2/c1-2-29-13-15-30(16-14-29)12-11-28-19-24-25(31)17-23(18-26(24)32)21-5-3-20(4-6-21)22-7-9-27-10-8-22/h3-10,19,23,31H,2,11-18H2,1H3/b28-19+
InChIKeyRDSDSKHTAHXJQB-TURZUDJPSA-N
MW432.57 g/mol
LogP3.72
Rot. Bonds7

About 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one

2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one (PubChem CID 163690719) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one
PubChem CID163690719
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one
SMILESCCN1CCN(CC/N=C/C2=C(O)CC(c3ccc(-c4ccncc4)cc3)CC2=O)CC1
InChIInChI=1S/C26H32N4O2/c1-2-29-13-15-30(16-14-29)12-11-28-19-24-25(31)17-23(18-26(24)32)21-5-3-20(4-6-21)22-7-9-27-10-8-22/h3-10,19,23,31H,2,11-18H2,1H3/b28-19+
InChIKeyRDSDSKHTAHXJQB-TURZUDJPSA-N
XLogP3.72
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Phenyl-2-{[(pyridin-4-ylmethyl)amino]methylidene}cyclohexane-1,3-dione
CID 135447670
2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
CID 12882191
3,5,6-Trimethyl-2-[phenyl-(3-pyridyl)methyl]-1,4-benzoquinone
CID 14277767
7-(3,5,6-Trimethyl-1,4-benzoquinon-2-yl)-7-(3-pyridyl)heptanoic acid
CID 14277778
8-Pyridin-3-yl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
CID 14576262
2-((2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(pyridin-3-yl)methyl)-5,5-dimethylcyclohexane-1,3-dione
CID 650747
2-(5-Hydroxy-1-pyridin-3-ylpentyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 14277773
6-Pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoic acid
CID 14277775
2-(6-Hydroxy-1-pyridin-3-ylhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 14277776
Biphenyl-4-yl[1-(pyridin-4-ylmethyl)piperidin-3-yl]methanone
CID 16188247
7-(4-Isopropyl-phenyl)-7-pyridin-3-yl-hept-6-enoic acid
CID 44330919
5-(3,5,6-Trimethyl-1,4-benzoquinon-2-yl)-5-(3-pyridyl)pentanoic acid
CID 14277771

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one (CID 163690719) is 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one is CCN1CCN(CC/N=C/C2=C(O)CC(c3ccc(-c4ccncc4)cc3)CC2=O)CC1.
What is the InChIKey of 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one?
The InChIKey is RDSDSKHTAHXJQB-TURZUDJPSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-2-29-13-15-30(16-14-29)12-11-28-19-24-25(31)17-23(18-26(24)32)21-5-3-20(4-6-21)22-7-9-27-10-8-22/h3-10,19,23,31H,2,11-18H2,1H3/b28-19+.
What are the key properties of 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one?
2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one has a molecular weight of 432.57 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 163690719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).