4-[N-[2-(benzylideneamino)ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol

C17H18N2O2 — CID 137185619

IUPAC4-[N-[2-(benzylideneamino)ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESC/C(=N\CC/N=C/c1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C17H18N2O2/c1-13(16-8-7-15(20)11-17(16)21)19-10-9-18-12-14-5-3-2-4-6-14/h2-8,11-12,20-21H,9-10H2,1H3/b18-12+,19-13+
InChIKeyOPVWJLMQISVHSU-KLCVKJMQSA-N
MW282.34 g/mol
LogP3.03
Rot. Bonds5

About 4-[N-[2-(benzylideneamino)ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol

4-[N-[2-(benzylideneamino)ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol (PubChem CID 137185619) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[N-[2-(benzylideneamino)ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[N-[2-(benzylideneamino)ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol
PubChem CID137185619
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[N-[2-(benzylideneamino)ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESC/C(=N\CC/N=C/c1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C17H18N2O2/c1-13(16-8-7-15(20)11-17(16)21)19-10-9-18-12-14-5-3-2-4-6-14/h2-8,11-12,20-21H,9-10H2,1H3/b18-12+,19-13+
InChIKeyOPVWJLMQISVHSU-KLCVKJMQSA-N
XLogP3.03
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N,N'-Disalicylidene-1,2-propanediamine
CID 7210
N,N'-Bis(salicylidene)ethylenediamine
CID 26518
N,N'-Bis(salicylidene)-1,3-propanediamine
CID 67125
Phenol, 2,2'-[1,6-hexanediylbis(nitrilomethylidyne)]bis-
CID 260228
(1E)-1-(2,4-Dihydroxyphenyl)ethanone oxime
CID 135399628
N,N'-Bis(salicylidene)-1,4-butanediamine
CID 482317
(4E)-4-[(2-benzhydrylidenehydrazinyl)methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135521596
2-{(1Z)-1-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]ethyl}phenol
CID 135635666
4-((Cyclohexylimino)methyl)benzene-1,3-diol
CID 796887
N,N'-bis(2-hydroxybenzylidene)pentane-1,5-diamine
CID 2318645
1-(2,4-Dihydroxyphenyl)ethanone oxime
CID 135400493
2-[(1E)-1-{(2Z)-[1-(2-hydroxyphenyl)ethylidene]hydrazinylidene}ethyl]phenol
CID 135650519

Frequently Asked Questions

What is the IUPAC name of 4-[N-[2-(benzylideneamino)ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[N-[2-(benzylideneamino)ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol (CID 137185619) is 4-[N-[2-(benzylideneamino)ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[N-[2-(benzylideneamino)ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[N-[2-(benzylideneamino)ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol is C/C(=N\CC/N=C/c1ccccc1)c1ccc(O)cc1O.
What is the InChIKey of 4-[N-[2-(benzylideneamino)ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The InChIKey is OPVWJLMQISVHSU-KLCVKJMQSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-13(16-8-7-15(20)11-17(16)21)19-10-9-18-12-14-5-3-2-4-6-14/h2-8,11-12,20-21H,9-10H2,1H3/b18-12+,19-13+.
What are the key properties of 4-[N-[2-(benzylideneamino)ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol?
4-[N-[2-(benzylideneamino)ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol has a molecular weight of 282.34 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[2-(benzylideneamino)ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 137185619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).