4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,2-diol

C19H23N3O2 — CID 135544886

IUPAC4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,2-diol
SMILESCc1ccc(CN2CCN(/N=C/c3ccc(O)c(O)c3)CC2)cc1
InChIInChI=1S/C19H23N3O2/c1-15-2-4-16(5-3-15)14-21-8-10-22(11-9-21)20-13-17-6-7-18(23)19(24)12-17/h2-7,12-13,23-24H,8-11,14H2,1H3/b20-13+
InChIKeyRKGDDBZIAUEDAP-DEDYPNTBSA-N
MW325.41 g/mol
LogP2.56
Rot. Bonds4

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

4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135544886) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,2-diol
PubChem CID135544886
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,2-diol
SMILESCc1ccc(CN2CCN(/N=C/c3ccc(O)c(O)c3)CC2)cc1
InChIInChI=1S/C19H23N3O2/c1-15-2-4-16(5-3-15)14-21-8-10-22(11-9-21)20-13-17-6-7-18(23)19(24)12-17/h2-7,12-13,23-24H,8-11,14H2,1H3/b20-13+
InChIKeyRKGDDBZIAUEDAP-DEDYPNTBSA-N
XLogP2.56
TPSA59.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.56
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-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,2-diol (CID 135544886) is 4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,2-diol is Cc1ccc(CN2CCN(/N=C/c3ccc(O)c(O)c3)CC2)cc1.
What is the InChIKey of 4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is RKGDDBZIAUEDAP-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-15-2-4-16(5-3-15)14-21-8-10-22(11-9-21)20-13-17-6-7-18(23)19(24)12-17/h2-7,12-13,23-24H,8-11,14H2,1H3/b20-13+.
What are the key properties of 4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,2-diol?
4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 325.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135544886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).