N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanediamide

C17H16N4O8 — CID 136998806

IUPACN,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanediamide
SMILESO=C(CC(=O)N/N=C/c1ccc(O)c(O)c1O)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H16N4O8/c22-10-3-1-8(14(26)16(10)28)6-18-20-12(24)5-13(25)21-19-7-9-2-4-11(23)17(29)15(9)27/h1-4,6-7,22-23,26-29H,5H2,(H,20,24)(H,21,25)/b18-6+,19-7+
InChIKeyODAVFFOQFBBXOX-JRGWAENISA-N
MW404.34 g/mol
LogP-0.09
Rot. Bonds6

About N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanediamide

N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanediamide (PubChem CID 136998806) has the molecular formula C17H16N4O8 and a molecular weight of 404.34 g/mol. Its IUPAC name is N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanediamide
PubChem CID136998806
Molecular FormulaC17H16N4O8
Molecular Weight404.34 g/mol
Exact Mass404.10
IUPAC NameN,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanediamide
SMILESO=C(CC(=O)N/N=C/c1ccc(O)c(O)c1O)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H16N4O8/c22-10-3-1-8(14(26)16(10)28)6-18-20-12(24)5-13(25)21-19-7-9-2-4-11(23)17(29)15(9)27/h1-4,6-7,22-23,26-29H,5H2,(H,20,24)(H,21,25)/b18-6+,19-7+
InChIKeyODAVFFOQFBBXOX-JRGWAENISA-N
XLogP-0.09
TPSA204.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N'~1~,N'~2~-bis(2,4-dihydroxybenzylidene)ethanedihydrazide
CID 135576680
3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
CID 137283260
5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide
CID 137283387
2-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide
CID 137283404
3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
CID 137290226
4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
CID 137290274
4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
CID 137303077
5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide
CID 137304401
2-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide
CID 137304420
4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
CID 137304478
3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
CID 137316490
(N''1E,N''2E)-N''1,N''2-bis(2,3-dihydroxybenzylidene)oxalohydrazide
CID 135679117

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanediamide (CID 136998806) is N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanediamide is O=C(CC(=O)N/N=C/c1ccc(O)c(O)c1O)N/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanediamide?
The InChIKey is ODAVFFOQFBBXOX-JRGWAENISA-N. The full InChI is InChI=1S/C17H16N4O8/c22-10-3-1-8(14(26)16(10)28)6-18-20-12(24)5-13(25)21-19-7-9-2-4-11(23)17(29)15(9)27/h1-4,6-7,22-23,26-29H,5H2,(H,20,24)(H,21,25)/b18-6+,19-7+.
What are the key properties of N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanediamide?
N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanediamide has a molecular weight of 404.34 g/mol, XLogP of -0.09, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 136998806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).