4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol

C19H23N3O2 — CID 136934968

IUPAC4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/N2CCN(CCc3ccccc3)CC2)c(O)c1
InChIInChI=1S/C19H23N3O2/c23-18-7-6-17(19(24)14-18)15-20-22-12-10-21(11-13-22)9-8-16-4-2-1-3-5-16/h1-7,14-15,23-24H,8-13H2/b20-15+
InChIKeyNYNJCGUDQXDRET-HMMYKYKNSA-N
MW325.41 g/mol
LogP2.29
Rot. Bonds5

About 4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol

4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol (PubChem CID 136934968) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol
PubChem CID136934968
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/N2CCN(CCc3ccccc3)CC2)c(O)c1
InChIInChI=1S/C19H23N3O2/c23-18-7-6-17(19(24)14-18)15-20-22-12-10-21(11-13-22)9-8-16-4-2-1-3-5-16/h1-7,14-15,23-24H,8-13H2/b20-15+
InChIKeyNYNJCGUDQXDRET-HMMYKYKNSA-N
XLogP2.29
TPSA59.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.29
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-[(E)-piperidin-1-yliminomethyl]benzene-1,3-diol
CID 135684063
4-({[4-(9H-fluoren-9-yl)-1-piperazinyl]imino}methyl)-1,3-benzenediol
CID 135433281
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
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
2-(((4-Benzyl-1-piperazinyl)imino)methyl)-4,6-diiodophenol
CID 135400253
4-(((4-Benzyl-1-piperazinyl)imino)methyl)-1,3-benzenediol
CID 135603178
4-[(E)-[4-(4-fluorophenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol
CID 136934966
4-[(E)-[4-(3-methylphenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol
CID 136934967

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol (CID 136934968) is 4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol is Oc1ccc(/C=N/N2CCN(CCc3ccccc3)CC2)c(O)c1.
What is the InChIKey of 4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is NYNJCGUDQXDRET-HMMYKYKNSA-N. The full InChI is InChI=1S/C19H23N3O2/c23-18-7-6-17(19(24)14-18)15-20-22-12-10-21(11-13-22)9-8-16-4-2-1-3-5-16/h1-7,14-15,23-24H,8-13H2/b20-15+.
What are the key properties of 4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol?
4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 325.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 136934968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).