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

C18H20N2O2 — CID 136934971

IUPAC4-[(E)-(4-phenylpiperidin-1-yl)iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/N2CCC(c3ccccc3)CC2)c(O)c1
InChIInChI=1S/C18H20N2O2/c21-17-7-6-16(18(22)12-17)13-19-20-10-8-15(9-11-20)14-4-2-1-3-5-14/h1-7,12-13,15,21-22H,8-11H2/b19-13+
InChIKeyNWSFUOLAJZBQND-CPNJWEJPSA-N
MW296.37 g/mol
LogP3.31
Rot. Bonds3

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

4-[(E)-(4-phenylpiperidin-1-yl)iminomethyl]benzene-1,3-diol (PubChem CID 136934971) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[(E)-(4-phenylpiperidin-1-yl)iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-(4-phenylpiperidin-1-yl)iminomethyl]benzene-1,3-diol
PubChem CID136934971
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name4-[(E)-(4-phenylpiperidin-1-yl)iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/N2CCC(c3ccccc3)CC2)c(O)c1
InChIInChI=1S/C18H20N2O2/c21-17-7-6-16(18(22)12-17)13-19-20-10-8-15(9-11-20)14-4-2-1-3-5-14/h1-7,12-13,15,21-22H,8-11H2/b19-13+
InChIKeyNWSFUOLAJZBQND-CPNJWEJPSA-N
XLogP3.31
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-phenylpiperidin-1-yl)iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-(4-phenylpiperidin-1-yl)iminomethyl]benzene-1,3-diol (CID 136934971) is 4-[(E)-(4-phenylpiperidin-1-yl)iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-(4-phenylpiperidin-1-yl)iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-(4-phenylpiperidin-1-yl)iminomethyl]benzene-1,3-diol is Oc1ccc(/C=N/N2CCC(c3ccccc3)CC2)c(O)c1.
What is the InChIKey of 4-[(E)-(4-phenylpiperidin-1-yl)iminomethyl]benzene-1,3-diol?
The InChIKey is NWSFUOLAJZBQND-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H20N2O2/c21-17-7-6-16(18(22)12-17)13-19-20-10-8-15(9-11-20)14-4-2-1-3-5-14/h1-7,12-13,15,21-22H,8-11H2/b19-13+.
What are the key properties of 4-[(E)-(4-phenylpiperidin-1-yl)iminomethyl]benzene-1,3-diol?
4-[(E)-(4-phenylpiperidin-1-yl)iminomethyl]benzene-1,3-diol has a molecular weight of 296.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-phenylpiperidin-1-yl)iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 136934971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).