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

C18H20ClN3O2 — CID 135603180

IUPAC2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C18H20ClN3O2/c1-24-17-4-2-3-14(18(17)23)13-20-22-11-9-21(10-12-22)16-7-5-15(19)6-8-16/h2-8,13,23H,9-12H2,1H3/b20-13+
InChIKeyCASFUZZYTGCSQZ-DEDYPNTBSA-N
MW345.83 g/mol
LogP3.21
Rot. Bonds4

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

2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol (PubChem CID 135603180) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol
PubChem CID135603180
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C18H20ClN3O2/c1-24-17-4-2-3-14(18(17)23)13-20-22-11-9-21(10-12-22)16-7-5-15(19)6-8-16/h2-8,13,23H,9-12H2,1H3/b20-13+
InChIKeyCASFUZZYTGCSQZ-DEDYPNTBSA-N
XLogP3.21
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.21
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

2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]phenol
CID 876914
N-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine
CID 2868304
2-bromo-4-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol
CID 135676753
(E)-1-(2,3-dimethoxyphenyl)-N-[4-(4-methylphenyl)piperazin-1-yl]methanimine
CID 6899320
3-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol
CID 870110
2-methoxy-6-[(4-morpholin-4-ylphenyl)iminomethyl]phenol
CID 785168
N-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)methanimine
CID 795095
2-[[4-(4-benzylpiperazin-1-yl)phenyl]iminomethyl]-6-methoxyphenol
CID 135855141
2-[(E)-[(E)-(2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 135473163
2-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]-6-methoxyphenol
CID 1034070
N-[4-(4-methylphenyl)piperazin-1-yl]-1-(2,4,5-trimethoxyphenyl)methanimine
CID 23940384
2-[2-(4-chlorophenoxy)ethyliminomethyl]-6-methoxyphenol
CID 135817980

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol (CID 135603180) is 2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol is COc1cccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c1O.
What is the InChIKey of 2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol?
The InChIKey is CASFUZZYTGCSQZ-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-24-17-4-2-3-14(18(17)23)13-20-22-11-9-21(10-12-22)16-7-5-15(19)6-8-16/h2-8,13,23H,9-12H2,1H3/b20-13+.
What are the key properties of 2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol?
2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 345.83 g/mol, XLogP of 3.21, 4 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-methoxyphenol is sourced from PubChem (CID 135603180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).