2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol

C18H20ClN3O — CID 135519248

IUPAC2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESOc1ccccc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H20ClN3O/c19-17-7-5-15(6-8-17)14-21-9-11-22(12-10-21)20-13-16-3-1-2-4-18(16)23/h1-8,13,23H,9-12,14H2/b20-13+
InChIKeyQXLZEGINMLHKDL-DEDYPNTBSA-N
MW329.83 g/mol
LogP3.20
Rot. Bonds4

About 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol

2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol (PubChem CID 135519248) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
PubChem CID135519248
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESOc1ccccc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H20ClN3O/c19-17-7-5-15(6-8-17)14-21-9-11-22(12-10-21)20-13-16-3-1-2-4-18(16)23/h1-8,13,23H,9-12,14H2/b20-13+
InChIKeyQXLZEGINMLHKDL-DEDYPNTBSA-N
XLogP3.20
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-(2-Chloro-benzyl)-piperazin-1-YL)-(2-methoxy-benzylidene)-amine
CID 5343107
2-[(4-Benzylpiperazin-1-yl)methyl]-4-chlorophenol
CID 783699
4-(4-chlorobenzyl)-N-[3-(2-methoxyphenyl)-2-propen-1-ylidene]-1-piperazinamine hydrochloride
CID 9567331
4-{(E)-[(4-benzylpiperazin-1-yl)imino]methyl}phenol
CID 135576688
2-{[({1-[2-(4-Chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol
CID 23723552
1-[5-(4-Chlorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 118726144
2-(((4-(4-Chlorobenzyl)-1-piperazinyl)imino)methyl)-4,6-diiodophenol
CID 135400215
2-(((4-Benzyl-1-piperazinyl)imino)methyl)-4,6-diiodophenol
CID 135400253
2,4-Diiodo-6-(((4-(4-methylbenzyl)-1-piperazinyl)imino)methyl)phenol
CID 135526874
2-[(1-Benzylpiperidin-4-yl)iminomethyl]-4-chlorophenol
CID 135595403
4-(((4-Benzyl-1-piperazinyl)imino)methyl)-1,3-benzenediol
CID 135603178
2-(4-(2-Chlorobenzyl)-1-piperazinyl)-N'-(2-hydroxybenzylidene)acetohydrazide
CID 135576953

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol (CID 135519248) is 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol is Oc1ccccc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The InChIKey is QXLZEGINMLHKDL-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H20ClN3O/c19-17-7-5-15(6-8-17)14-21-9-11-22(12-10-21)20-13-16-3-1-2-4-18(16)23/h1-8,13,23H,9-12,14H2/b20-13+.
What are the key properties of 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol has a molecular weight of 329.83 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 135519248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).