4-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]benzene-1,3-diol

C19H23N3O2 — CID 830474

IUPAC4-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]benzene-1,3-diol
SMILESCCN1CCN(c2ccc(/N=C/c3ccc(O)cc3O)cc2)CC1
InChIInChI=1S/C19H23N3O2/c1-2-21-9-11-22(12-10-21)17-6-4-16(5-7-17)20-14-15-3-8-18(23)13-19(15)24/h3-8,13-14,23-24H,2,9-12H2,1H3/b20-14+
InChIKeyPPHKBOTUZDXUDK-XSFVSMFZSA-N
MW325.41 g/mol
LogP2.99
Rot. Bonds4

About 4-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]benzene-1,3-diol

4-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]benzene-1,3-diol (PubChem CID 830474) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]benzene-1,3-diol
PubChem CID830474
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name4-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]benzene-1,3-diol
SMILESCCN1CCN(c2ccc(/N=C/c3ccc(O)cc3O)cc2)CC1
InChIInChI=1S/C19H23N3O2/c1-2-21-9-11-22(12-10-21)17-6-4-16(5-7-17)20-14-15-3-8-18(23)13-19(15)24/h3-8,13-14,23-24H,2,9-12H2,1H3/b20-14+
InChIKeyPPHKBOTUZDXUDK-XSFVSMFZSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]benzene-1,3-diol (CID 830474) is 4-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]benzene-1,3-diol is CCN1CCN(c2ccc(/N=C/c3ccc(O)cc3O)cc2)CC1.
What is the InChIKey of 4-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]benzene-1,3-diol?
The InChIKey is PPHKBOTUZDXUDK-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-2-21-9-11-22(12-10-21)17-6-4-16(5-7-17)20-14-15-3-8-18(23)13-19(15)24/h3-8,13-14,23-24H,2,9-12H2,1H3/b20-14+.
What are the key properties of 4-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]benzene-1,3-diol?
4-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]benzene-1,3-diol has a molecular weight of 325.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethylpiperazin-1-yl)phenyl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 830474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).