4-[2-[2-[2-[(3,4-dihydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]benzene-1,2-diol

C20H26N4O4 — CID 137288443

IUPAC4-[2-[2-[2-[(3,4-dihydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]benzene-1,2-diol
SMILESOc1ccc(/C=N/CCNCCNCC/N=C/c2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C20H26N4O4/c25-17-3-1-15(11-19(17)27)13-23-9-7-21-5-6-22-8-10-24-14-16-2-4-18(26)20(28)12-16/h1-4,11-14,21-22,25-28H,5-10H2/b23-13+,24-14+
InChIKeyBYUQTSSRHDEHAN-RNIAWFEPSA-N
MW386.45 g/mol
LogP1.23
Rot. Bonds11

About 4-[2-[2-[2-[(3,4-dihydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]benzene-1,2-diol

4-[2-[2-[2-[(3,4-dihydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]benzene-1,2-diol (PubChem CID 137288443) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-[2-[2-[2-[(3,4-dihydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[2-[2-[(3,4-dihydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]benzene-1,2-diol
PubChem CID137288443
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name4-[2-[2-[2-[(3,4-dihydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]benzene-1,2-diol
SMILESOc1ccc(/C=N/CCNCCNCC/N=C/c2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C20H26N4O4/c25-17-3-1-15(11-19(17)27)13-23-9-7-21-5-6-22-8-10-24-14-16-2-4-18(26)20(28)12-16/h1-4,11-14,21-22,25-28H,5-10H2/b23-13+,24-14+
InChIKeyBYUQTSSRHDEHAN-RNIAWFEPSA-N
XLogP1.23
TPSA129.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 51.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[2-[2-[2-[(3,4-dihydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]benzene-1,2-diol with MolForge

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Related Compounds

(4Z)-2-hydroxy-4-[[2-[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-one
CID 135421639
Norcraugsodine
CID 253995
4-(N-Methylformimidoyl)pyrocatechol
CID 201278
2-[2-[2-[2-[(2-Hydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]phenol
CID 239144
2-[3-[2-[3-[(2-Hydroxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]phenol
CID 5260284
(E)-3-(3,4-dihydroxyphenyl)-N-[2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 11617912
4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol
CID 135684994
N,N'-Bis(2-hydroxy-benzylidene)-3-azapentane-1,5-diamine
CID 350063
4-[[(3,4-Dihydroxyphenyl)methylidenehydrazinylidene]methyl]benzene-1,2-diol
CID 336731
4-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]benzene-1,2-diol
CID 135964585
4-[(Z)-(4,4-dimethylpiperazin-4-ium-1-yl)iminomethyl]benzene-1,2-diol
CID 135964586
4-[(Z)-(4-aminopiperazin-1-yl)iminomethyl]benzene-1,2-diol
CID 135964588

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[(3,4-dihydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[2-[2-[(3,4-dihydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]benzene-1,2-diol (CID 137288443) is 4-[2-[2-[2-[(3,4-dihydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[2-[2-[(3,4-dihydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[2-[2-[(3,4-dihydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]benzene-1,2-diol is Oc1ccc(/C=N/CCNCCNCC/N=C/c2ccc(O)c(O)c2)cc1O.
What is the InChIKey of 4-[2-[2-[2-[(3,4-dihydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]benzene-1,2-diol?
The InChIKey is BYUQTSSRHDEHAN-RNIAWFEPSA-N. The full InChI is InChI=1S/C20H26N4O4/c25-17-3-1-15(11-19(17)27)13-23-9-7-21-5-6-22-8-10-24-14-16-2-4-18(26)20(28)12-16/h1-4,11-14,21-22,25-28H,5-10H2/b23-13+,24-14+.
What are the key properties of 4-[2-[2-[2-[(3,4-dihydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]benzene-1,2-diol?
4-[2-[2-[2-[(3,4-dihydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]benzene-1,2-diol has a molecular weight of 386.45 g/mol, XLogP of 1.23, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[(3,4-dihydroxyphenyl)methylideneamino]ethylamino]ethylamino]ethyliminomethyl]benzene-1,2-diol is sourced from PubChem (CID 137288443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).