4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol

C12H17N3O3 — CID 135964575

IUPAC4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol
SMILESCN1CCN(/N=C\c2ccc(O)c(O)c2O)CC1
InChIInChI=1S/C12H17N3O3/c1-14-4-6-15(7-5-14)13-8-9-2-3-10(16)12(18)11(9)17/h2-3,8,16-18H,4-7H2,1H3/b13-8-
InChIKeyCBSCXPMMSNYBRO-JYRVWZFOSA-N
MW251.29 g/mol
LogP0.38
Rot. Bonds2

About 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol

4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol (PubChem CID 135964575) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol
PubChem CID135964575
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol
SMILESCN1CCN(/N=C\c2ccc(O)c(O)c2O)CC1
InChIInChI=1S/C12H17N3O3/c1-14-4-6-15(7-5-14)13-8-9-2-3-10(16)12(18)11(9)17/h2-3,8,16-18H,4-7H2,1H3/b13-8-
InChIKeyCBSCXPMMSNYBRO-JYRVWZFOSA-N
XLogP0.38
TPSA79.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

(4Z)-4-[[(2,6-dimethylpiperidino)amino]methylene]-2-hydroxy-cyclohexa-2,5-dien-1-one
CID 135679010
1,2-Benzenediol,4-[(1-piperidinylimino)methyl]-
CID 135691225
3-[(E)-(piperidin-1-ylimino)methyl]benzene-1,2-diol
CID 135517573
(4E)-2,3-dihydroxy-4-[(morpholin-4-ylamino)methylidene]cyclohexa-2,5-dien-1-one
CID 135519976
4-[(E)-piperidin-1-yliminomethyl]benzene-1,3-diol
CID 135684063
(4E)-2,3-dihydroxy-4-[(piperidin-1-ylamino)methylidene]cyclohexa-2,5-dien-1-one
CID 135716008
(E)-N-(4-methylpiperazin-1-yl)-1-(2,3,4-trimethoxyphenyl)methanimine;hydrochloride
CID 16240177
(E)-5-[(2-Methylhydrazono)methyl]benzene-1,2,4-triol (11)
CID 136661640
4-[(E)-[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]benzene-1,3-diol
CID 136934968
4-[(E)-(4-cyclohexylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
CID 136934969
4-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
CID 136934970
4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol
CID 135684994

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol (CID 135964575) is 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol is CN1CCN(/N=C\c2ccc(O)c(O)c2O)CC1.
What is the InChIKey of 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol?
The InChIKey is CBSCXPMMSNYBRO-JYRVWZFOSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-14-4-6-15(7-5-14)13-8-9-2-3-10(16)12(18)11(9)17/h2-3,8,16-18H,4-7H2,1H3/b13-8-.
What are the key properties of 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol?
4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol has a molecular weight of 251.29 g/mol, XLogP of 0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135964575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).