2-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol

C16H18N4O — CID 135519103

IUPAC2-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
SMILESOc1ccccc1/C=N/N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H18N4O/c21-15-6-2-1-5-14(15)13-18-20-11-9-19(10-12-20)16-7-3-4-8-17-16/h1-8,13,21H,9-12H2/b18-13+
InChIKeyYGMCRQACFHLUCL-QGOAFFKASA-N
MW282.35 g/mol
LogP1.94
Rot. Bonds3

About 2-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol

2-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol (PubChem CID 135519103) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
PubChem CID135519103
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name2-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
SMILESOc1ccccc1/C=N/N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H18N4O/c21-15-6-2-1-5-14(15)13-18-20-11-9-19(10-12-20)16-7-3-4-8-17-16/h1-8,13,21H,9-12H2/b18-13+
InChIKeyYGMCRQACFHLUCL-QGOAFFKASA-N
XLogP1.94
TPSA51.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol?
The IUPAC name of 2-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol (CID 135519103) is 2-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol?
The canonical SMILES for 2-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol is Oc1ccccc1/C=N/N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol?
The InChIKey is YGMCRQACFHLUCL-QGOAFFKASA-N. The full InChI is InChI=1S/C16H18N4O/c21-15-6-2-1-5-14(15)13-18-20-11-9-19(10-12-20)16-7-3-4-8-17-16/h1-8,13,21H,9-12H2/b18-13+.
What are the key properties of 2-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol?
2-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol has a molecular weight of 282.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol is sourced from PubChem (CID 135519103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).