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

C18H21N3O2 — CID 136934967

IUPAC4-[(E)-[4-(3-methylphenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol
SMILESCc1cccc(N2CCN(/N=C/c3ccc(O)cc3O)CC2)c1
InChIInChI=1S/C18H21N3O2/c1-14-3-2-4-16(11-14)20-7-9-21(10-8-20)19-13-15-5-6-17(22)12-18(15)23/h2-6,11-13,22-23H,7-10H2,1H3/b19-13+
InChIKeyTYMJZGJKBIKWNG-CPNJWEJPSA-N
MW311.39 g/mol
LogP2.56
Rot. Bonds3

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

4-[(E)-[4-(3-methylphenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol (PubChem CID 136934967) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[(E)-[4-(3-methylphenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[4-(3-methylphenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol
PubChem CID136934967
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name4-[(E)-[4-(3-methylphenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol
SMILESCc1cccc(N2CCN(/N=C/c3ccc(O)cc3O)CC2)c1
InChIInChI=1S/C18H21N3O2/c1-14-3-2-4-16(11-14)20-7-9-21(10-8-20)19-13-15-5-6-17(22)12-18(15)23/h2-6,11-13,22-23H,7-10H2,1H3/b19-13+
InChIKeyTYMJZGJKBIKWNG-CPNJWEJPSA-N
XLogP2.56
TPSA59.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(3-methylphenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[4-(3-methylphenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol (CID 136934967) is 4-[(E)-[4-(3-methylphenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[4-(3-methylphenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[4-(3-methylphenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol is Cc1cccc(N2CCN(/N=C/c3ccc(O)cc3O)CC2)c1.
What is the InChIKey of 4-[(E)-[4-(3-methylphenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is TYMJZGJKBIKWNG-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-14-3-2-4-16(11-14)20-7-9-21(10-8-20)19-13-15-5-6-17(22)12-18(15)23/h2-6,11-13,22-23H,7-10H2,1H3/b19-13+.
What are the key properties of 4-[(E)-[4-(3-methylphenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol?
4-[(E)-[4-(3-methylphenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 311.39 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(3-methylphenyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 136934967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).