4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol

C22H23N3O2 — CID 135492311

IUPAC4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol
SMILESOc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1O
InChIInChI=1S/C22H23N3O2/c26-21-9-8-17(14-22(21)27)15-23-25-12-10-24(11-13-25)16-19-6-3-5-18-4-1-2-7-20(18)19/h1-9,14-15,26-27H,10-13,16H2/b23-15+
InChIKeyFWSCCFSNCJCLIH-HZHRSRAPSA-N
MW361.45 g/mol
LogP3.40
Rot. Bonds4

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

4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135492311) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol
PubChem CID135492311
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol
SMILESOc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1O
InChIInChI=1S/C22H23N3O2/c26-21-9-8-17(14-22(21)27)15-23-25-12-10-24(11-13-25)16-19-6-3-5-18-4-1-2-7-20(18)19/h1-9,14-15,26-27H,10-13,16H2/b23-15+
InChIKeyFWSCCFSNCJCLIH-HZHRSRAPSA-N
XLogP3.40
TPSA59.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol (CID 135492311) is 4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol is Oc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1O.
What is the InChIKey of 4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is FWSCCFSNCJCLIH-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-21-9-8-17(14-22(21)27)15-23-25-12-10-24(11-13-25)16-19-6-3-5-18-4-1-2-7-20(18)19/h1-9,14-15,26-27H,10-13,16H2/b23-15+.
What are the key properties of 4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol?
4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 361.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135492311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).