4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol

C17H25N3O2 — CID 136934969

IUPAC4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/N2CCN(C3CCCCC3)CC2)c(O)c1
InChIInChI=1S/C17H25N3O2/c21-16-7-6-14(17(22)12-16)13-18-20-10-8-19(9-11-20)15-4-2-1-3-5-15/h6-7,12-13,15,21-22H,1-5,8-11H2/b18-13+
InChIKeyJTYYZPMDZSLOSG-QGOAFFKASA-N
MW303.41 g/mol
LogP2.38
Rot. Bonds3

About 4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol

4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol (PubChem CID 136934969) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
PubChem CID136934969
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/N2CCN(C3CCCCC3)CC2)c(O)c1
InChIInChI=1S/C17H25N3O2/c21-16-7-6-14(17(22)12-16)13-18-20-10-8-19(9-11-20)15-4-2-1-3-5-15/h6-7,12-13,15,21-22H,1-5,8-11H2/b18-13+
InChIKeyJTYYZPMDZSLOSG-QGOAFFKASA-N
XLogP2.38
TPSA59.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-((Cyclohexylimino)methyl)benzene-1,3-diol
CID 796887
4-[(E)-piperidin-1-yliminomethyl]benzene-1,3-diol
CID 135684063
4-[[[4-(9H-fluoren-9-yl)-1-piperazinyl]amino]methylidene]-3-hydroxy-1-cyclohexa-2,5-dienone
CID 135433281
4-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]phenol
CID 135548604
4-{(E)-[(4-benzylpiperazin-1-yl)imino]methyl}phenol
CID 135576688
(4E)-2,3-dihydroxy-4-[(piperidin-1-ylamino)methylidene]cyclohexa-2,5-dien-1-one
CID 135716008
2-[(E)-piperidin-1-yliminomethyl]phenol
CID 135519984
4-[[(4-Phenyl-1-piperazinyl)imino]methyl]-1,3-benzenediol
CID 135635815
4-[(1-Benzylpiperidin-4-yl)iminomethyl]benzene-1,3-diol
CID 155556840
4-[(1-Benzylpyrrolidin-3-yl)iminomethyl]benzene-1,3-diol
CID 162662518
4-((2-(2,4-Dihydroxybenzylideneamino)ethylimino)methyl)benzene-1,3-diol
CID 300140
4-(((4-Benzyl-1-piperazinyl)imino)methyl)-1,3-benzenediol
CID 135603178

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol (CID 136934969) is 4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol is Oc1ccc(/C=N/N2CCN(C3CCCCC3)CC2)c(O)c1.
What is the InChIKey of 4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol?
The InChIKey is JTYYZPMDZSLOSG-QGOAFFKASA-N. The full InChI is InChI=1S/C17H25N3O2/c21-16-7-6-14(17(22)12-16)13-18-20-10-8-19(9-11-20)15-4-2-1-3-5-15/h6-7,12-13,15,21-22H,1-5,8-11H2/b18-13+.
What are the key properties of 4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol?
4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol has a molecular weight of 303.41 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 136934969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).