2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-ethoxyphenol

C19H22ClN3O2 — CID 135635826

IUPAC2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-ethoxyphenol
SMILESCCOc1cccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C19H22ClN3O2/c1-2-25-18-5-3-4-15(19(18)24)14-21-23-12-10-22(11-13-23)17-8-6-16(20)7-9-17/h3-9,14,24H,2,10-13H2,1H3/b21-14+
InChIKeyYMCJITJIFZEYKQ-KGENOOAVSA-N
MW359.86 g/mol
LogP3.60
Rot. Bonds5

About 2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-ethoxyphenol

2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-ethoxyphenol (PubChem CID 135635826) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-ethoxyphenol
PubChem CID135635826
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-ethoxyphenol
SMILESCCOc1cccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C19H22ClN3O2/c1-2-25-18-5-3-4-15(19(18)24)14-21-23-12-10-22(11-13-23)17-8-6-16(20)7-9-17/h3-9,14,24H,2,10-13H2,1H3/b21-14+
InChIKeyYMCJITJIFZEYKQ-KGENOOAVSA-N
XLogP3.60
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)methanimine
CID 6879861
5-{[4-(4-Chloro-phenyl)-piperazin-1-ylimino]-methyl}-2-methoxy-phenol
CID 5726092
4-(4-chlorophenyl)-N-(2,3-dimethoxybenzylidene)piperazin-1-amine
CID 6879387
[4-(4-Chloro-phenyl)-piperazin-1-yl]-(2-methoxy-benzylidene)-amine
CID 5726296
2-methoxy-6-[(E)-{[4-(morpholin-4-yl)phenyl]imino}methyl]phenol
CID 785168
2-Methoxy-4-(((4-(2-methoxyphenyl)-1-piperazinyl)imino)methyl)phenol
CID 135501765
2-({3-[4-(3-Chlorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-6-ethoxyphenol
CID 23723770
2-methoxy-6-((E)-{[4-(2-methoxyphenyl)-1-piperazinyl]imino}methyl)phenol
CID 135433337
2-methoxy-4-{(E)-[(4-phenylpiperazin-1-yl)imino]methyl}phenol
CID 135635779
Alpha-(4-chlorophenylimino)-6-methoxy-O-cresol
CID 778998
2-ethoxy-6-((E)-{[4-(4-methylphenyl)-1-piperazinyl]imino}methyl)phenol
CID 135526864
2-methoxy-5-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenol
CID 118737739

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-ethoxyphenol?
The IUPAC name of 2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-ethoxyphenol (CID 135635826) is 2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-ethoxyphenol?
The canonical SMILES for 2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-ethoxyphenol is CCOc1cccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c1O.
What is the InChIKey of 2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-ethoxyphenol?
The InChIKey is YMCJITJIFZEYKQ-KGENOOAVSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-2-25-18-5-3-4-15(19(18)24)14-21-23-12-10-22(11-13-23)17-8-6-16(20)7-9-17/h3-9,14,24H,2,10-13H2,1H3/b21-14+.
What are the key properties of 2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-ethoxyphenol?
2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-ethoxyphenol has a molecular weight of 359.86 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-ethoxyphenol is sourced from PubChem (CID 135635826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).