4-N,5-N-bis[(3,4-dihydroxyphenyl)methylideneamino]-1H-imidazole-4,5-dicarboxamide

C19H16N6O6 — CID 4136570

IUPAC4-N,5-N-bis[(3,4-dihydroxyphenyl)methylideneamino]-1H-imidazole-4,5-dicarboxamide
SMILESO=C(NN=Cc1ccc(O)c(O)c1)c1nc[nH]c1C(=O)NN=Cc1ccc(O)c(O)c1
InChIInChI=1S/C19H16N6O6/c26-12-3-1-10(5-14(12)28)7-22-24-18(30)16-17(21-9-20-16)19(31)25-23-8-11-2-4-13(27)15(29)6-11/h1-9,26-29H,(H,20,21)(H,24,30)(H,25,31)
InChIKeyDLSCFZBOMPEBES-UHFFFAOYSA-N
MW424.37 g/mol
LogP0.76
Rot. Bonds6

About 4-N,5-N-bis[(3,4-dihydroxyphenyl)methylideneamino]-1H-imidazole-4,5-dicarboxamide

4-N,5-N-bis[(3,4-dihydroxyphenyl)methylideneamino]-1H-imidazole-4,5-dicarboxamide (PubChem CID 4136570) has the molecular formula C19H16N6O6 and a molecular weight of 424.37 g/mol. Its IUPAC name is 4-N,5-N-bis[(3,4-dihydroxyphenyl)methylideneamino]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N,5-N-bis[(3,4-dihydroxyphenyl)methylideneamino]-1H-imidazole-4,5-dicarboxamide
PubChem CID4136570
Molecular FormulaC19H16N6O6
Molecular Weight424.37 g/mol
Exact Mass424.11
IUPAC Name4-N,5-N-bis[(3,4-dihydroxyphenyl)methylideneamino]-1H-imidazole-4,5-dicarboxamide
SMILESO=C(NN=Cc1ccc(O)c(O)c1)c1nc[nH]c1C(=O)NN=Cc1ccc(O)c(O)c1
InChIInChI=1S/C19H16N6O6/c26-12-3-1-10(5-14(12)28)7-22-24-18(30)16-17(21-9-20-16)19(31)25-23-8-11-2-4-13(27)15(29)6-11/h1-9,26-29H,(H,20,21)(H,24,30)(H,25,31)
InChIKeyDLSCFZBOMPEBES-UHFFFAOYSA-N
XLogP0.76
TPSA192.52 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.37
LogP ≤ 50.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136661620
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 135635822
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate
CID 139076968
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135811255
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxyacetamide
CID 135435759
N-[(3,4-dihydroxyphenyl)methylideneamino]-3-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 2473778
N-[(3,4-dihydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 5065376
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 136671572
5-nitro-N-[(4-nitrophenyl)methylideneamino]-1H-imidazole-4-carboxamide
CID 135539369
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide
CID 135637254
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135667005
2-amino-1-[(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride
CID 162326957

Frequently Asked Questions

What is the IUPAC name of 4-N,5-N-bis[(3,4-dihydroxyphenyl)methylideneamino]-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 4-N,5-N-bis[(3,4-dihydroxyphenyl)methylideneamino]-1H-imidazole-4,5-dicarboxamide (CID 4136570) is 4-N,5-N-bis[(3,4-dihydroxyphenyl)methylideneamino]-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N,5-N-bis[(3,4-dihydroxyphenyl)methylideneamino]-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N,5-N-bis[(3,4-dihydroxyphenyl)methylideneamino]-1H-imidazole-4,5-dicarboxamide is O=C(NN=Cc1ccc(O)c(O)c1)c1nc[nH]c1C(=O)NN=Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-N,5-N-bis[(3,4-dihydroxyphenyl)methylideneamino]-1H-imidazole-4,5-dicarboxamide?
The InChIKey is DLSCFZBOMPEBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O6/c26-12-3-1-10(5-14(12)28)7-22-24-18(30)16-17(21-9-20-16)19(31)25-23-8-11-2-4-13(27)15(29)6-11/h1-9,26-29H,(H,20,21)(H,24,30)(H,25,31).
What are the key properties of 4-N,5-N-bis[(3,4-dihydroxyphenyl)methylideneamino]-1H-imidazole-4,5-dicarboxamide?
4-N,5-N-bis[(3,4-dihydroxyphenyl)methylideneamino]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 424.37 g/mol, XLogP of 0.76, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,5-N-bis[(3,4-dihydroxyphenyl)methylideneamino]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 4136570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).