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

C20H24ClN3O2 — CID 1184891

IUPAC4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol
SMILESCCOc1cc(C=NN2CCN(Cc3ccccc3Cl)CC2)ccc1O
InChIInChI=1S/C20H24ClN3O2/c1-2-26-20-13-16(7-8-19(20)25)14-22-24-11-9-23(10-12-24)15-17-5-3-4-6-18(17)21/h3-8,13-14,25H,2,9-12,15H2,1H3
InChIKeyGSMSHLLKVKVLLZ-UHFFFAOYSA-N
MW373.88 g/mol
LogP3.60
Rot. Bonds6

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

4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol (PubChem CID 1184891) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol
PubChem CID1184891
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol
SMILESCCOc1cc(C=NN2CCN(Cc3ccccc3Cl)CC2)ccc1O
InChIInChI=1S/C20H24ClN3O2/c1-2-26-20-13-16(7-8-19(20)25)14-22-24-11-9-23(10-12-24)15-17-5-3-4-6-18(17)21/h3-8,13-14,25H,2,9-12,15H2,1H3
InChIKeyGSMSHLLKVKVLLZ-UHFFFAOYSA-N
XLogP3.60
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol
CID 1358323
2-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-6-ethoxyphenol
CID 135948689
1-(3-bromo-4-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
CID 1125280
(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methoxyphenyl)methanimine
CID 5405984
2-ethoxy-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
CID 135457671
(E)-1-(4-tert-butylphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
CID 5342732
4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 2141908
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-4-ylmethanimine chloride
CID 53347686
2-methoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 135635783
4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol
CID 2144594
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
CID 7387962
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
CID 1110806

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol?
The IUPAC name of 4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol (CID 1184891) is 4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol?
The canonical SMILES for 4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol is CCOc1cc(C=NN2CCN(Cc3ccccc3Cl)CC2)ccc1O.
What is the InChIKey of 4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol?
The InChIKey is GSMSHLLKVKVLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-2-26-20-13-16(7-8-19(20)25)14-22-24-11-9-23(10-12-24)15-17-5-3-4-6-18(17)21/h3-8,13-14,25H,2,9-12,15H2,1H3.
What are the key properties of 4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol?
4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol has a molecular weight of 373.88 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol is sourced from PubChem (CID 1184891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).