4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol

C18H21N3O3 — CID 135455093

IUPAC4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol
SMILESCOc1ccccc1N1CCN(/N=C/c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C18H21N3O3/c1-24-18-5-3-2-4-15(18)20-8-10-21(11-9-20)19-13-14-6-7-16(22)17(23)12-14/h2-7,12-13,22-23H,8-11H2,1H3/b19-13+
InChIKeyDNVXABBKUHQVDA-CPNJWEJPSA-N
MW327.38 g/mol
LogP2.26
Rot. Bonds4

About 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol

4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135455093) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol
PubChem CID135455093
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol
SMILESCOc1ccccc1N1CCN(/N=C/c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C18H21N3O3/c1-24-18-5-3-2-4-15(18)20-8-10-21(11-9-20)19-13-14-6-7-16(22)17(23)12-14/h2-7,12-13,22-23H,8-11H2,1H3/b19-13+
InChIKeyDNVXABBKUHQVDA-CPNJWEJPSA-N
XLogP2.26
TPSA68.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,6-Dimethoxy-4-(((4-(2-methoxyphenyl)-1-piperazinyl)imino)methyl)phenol
CID 135498032
2-{(1E)-N-[4-(2-methoxyphenyl)piperazin-1-yl]ethanimidoyl}phenol
CID 135544868
N-(2-bromo-3-phenyl-2-propen-1-ylidene)-4-(2-methoxyphenyl)-1-piperazinamine
CID 5558381
5-{[4-(4-Chloro-phenyl)-piperazin-1-ylimino]-methyl}-2-methoxy-phenol
CID 5726092
5-[(E)-[benzyl(phenyl)hydrazinylidene]methyl]-2-methoxyphenol
CID 9655904
4-(Diphenyl-hydrazonomethyl)-2-methoxy-phenol
CID 135444096
N-(2,3-dimethoxybenzylidene)-4-(2-methoxyphenyl)-1-piperazinamine
CID 5727635
4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol
CID 135544867
N'-(3-hydroxybenzylidene)-2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-oxoacetohydrazide
CID 5344753
4-(2-methoxyphenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylidene]piperazin-1-amine
CID 5727649
3-({3-[4-(2-Methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)phenol
CID 23723618
(4E)-2-methoxy-4-[(2-methyl-2-phenylhydrazinyl)methylidene]cyclohexa-2,5-dien-1-one
CID 135458875

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol (CID 135455093) is 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol is COc1ccccc1N1CCN(/N=C/c2ccc(O)c(O)c2)CC1.
What is the InChIKey of 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is DNVXABBKUHQVDA-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-24-18-5-3-2-4-15(18)20-8-10-21(11-9-20)19-13-14-6-7-16(22)17(23)12-14/h2-7,12-13,22-23H,8-11H2,1H3/b19-13+.
What are the key properties of 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol?
4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 327.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135455093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).