2-[N-[2-[2-[2-[1-(2,5-dihydroxyphenyl)ethylideneamino]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]benzene-1,4-diol

C22H28N2O6 — CID 136862719

IUPAC2-[N-[2-[2-[2-[1-(2,5-dihydroxyphenyl)ethylideneamino]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]benzene-1,4-diol
SMILESC/C(=N\CCOCCOCC/N=C(\C)c1cc(O)ccc1O)c1cc(O)ccc1O
InChIInChI=1S/C22H28N2O6/c1-15(19-13-17(25)3-5-21(19)27)23-7-9-29-11-12-30-10-8-24-16(2)20-14-18(26)4-6-22(20)28/h3-6,13-14,25-28H,7-12H2,1-2H3/b23-15+,24-16+
InChIKeyMSBBZFXULZWDHD-DFEHQXHXSA-N
MW416.47 g/mol
LogP2.86
Rot. Bonds11

About 2-[N-[2-[2-[2-[1-(2,5-dihydroxyphenyl)ethylideneamino]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]benzene-1,4-diol

2-[N-[2-[2-[2-[1-(2,5-dihydroxyphenyl)ethylideneamino]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]benzene-1,4-diol (PubChem CID 136862719) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[N-[2-[2-[2-[1-(2,5-dihydroxyphenyl)ethylideneamino]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[N-[2-[2-[2-[1-(2,5-dihydroxyphenyl)ethylideneamino]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]benzene-1,4-diol
PubChem CID136862719
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2-[N-[2-[2-[2-[1-(2,5-dihydroxyphenyl)ethylideneamino]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]benzene-1,4-diol
SMILESC/C(=N\CCOCCOCC/N=C(\C)c1cc(O)ccc1O)c1cc(O)ccc1O
InChIInChI=1S/C22H28N2O6/c1-15(19-13-17(25)3-5-21(19)27)23-7-9-29-11-12-30-10-8-24-16(2)20-14-18(26)4-6-22(20)28/h3-6,13-14,25-28H,7-12H2,1-2H3/b23-15+,24-16+
InChIKeyMSBBZFXULZWDHD-DFEHQXHXSA-N
XLogP2.86
TPSA124.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]benzene-1,4-diol
CID 136980380
2-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,4-diol
CID 135589061
2-[N-[2-[1-(2-hydroxy-5-nitrosophenyl)ethylideneamino]ethyl]-C-methylcarbonimidoyl]-4-nitrosophenol
CID 136723464
2-[N-(2-aminoethyl)-C-methylcarbonimidoyl]-4-methylphenol
CID 137181033
[4-hydroxy-3-[N-[2-[1-[2-hydroxy-5-[(trimethylazaniumyl)methyl]phenyl]ethylideneamino]ethyl]-C-methylcarbonimidoyl]phenyl]methyl-trimethylazanium
CID 136671804
2-[N-(2-hydroxyphenyl)-C-methylcarbonimidoyl]benzene-1,4-diol
CID 137120822
2-[N-[2-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]propyl]-C-methylcarbonimidoyl]-4-methoxyphenol
CID 136753121
N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-hydroxybenzamide
CID 135554989
N-[(Z)-1-(2,5-dihydroxyphenyl)ethylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 136727514
2-[N-[2-(2,5-dimethoxyphenyl)ethyl]-C-methylcarbonimidoyl]phenol
CID 171084714
4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 137185613
2,5-dihydroxybenzoic acid;methanol
CID 174970806

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-[2-[2-[1-(2,5-dihydroxyphenyl)ethylideneamino]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]benzene-1,4-diol?
The IUPAC name of 2-[N-[2-[2-[2-[1-(2,5-dihydroxyphenyl)ethylideneamino]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]benzene-1,4-diol (CID 136862719) is 2-[N-[2-[2-[2-[1-(2,5-dihydroxyphenyl)ethylideneamino]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]benzene-1,4-diol.
What is the SMILES notation for 2-[N-[2-[2-[2-[1-(2,5-dihydroxyphenyl)ethylideneamino]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]benzene-1,4-diol?
The canonical SMILES for 2-[N-[2-[2-[2-[1-(2,5-dihydroxyphenyl)ethylideneamino]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]benzene-1,4-diol is C/C(=N\CCOCCOCC/N=C(\C)c1cc(O)ccc1O)c1cc(O)ccc1O.
What is the InChIKey of 2-[N-[2-[2-[2-[1-(2,5-dihydroxyphenyl)ethylideneamino]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]benzene-1,4-diol?
The InChIKey is MSBBZFXULZWDHD-DFEHQXHXSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-15(19-13-17(25)3-5-21(19)27)23-7-9-29-11-12-30-10-8-24-16(2)20-14-18(26)4-6-22(20)28/h3-6,13-14,25-28H,7-12H2,1-2H3/b23-15+,24-16+.
What are the key properties of 2-[N-[2-[2-[2-[1-(2,5-dihydroxyphenyl)ethylideneamino]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]benzene-1,4-diol?
2-[N-[2-[2-[2-[1-(2,5-dihydroxyphenyl)ethylideneamino]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]benzene-1,4-diol has a molecular weight of 416.47 g/mol, XLogP of 2.86, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-[2-[2-[1-(2,5-dihydroxyphenyl)ethylideneamino]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]benzene-1,4-diol is sourced from PubChem (CID 136862719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).