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

C18H18N4O8 — CID 136998804

IUPACN,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)N/N=C/c1ccc(O)c(O)c1O)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C18H18N4O8/c23-11-3-1-9(15(27)17(11)29)7-19-21-13(25)5-6-14(26)22-20-8-10-2-4-12(24)18(30)16(10)28/h1-4,7-8,23-24,27-30H,5-6H2,(H,21,25)(H,22,26)/b19-7+,20-8+
InChIKeyZSSNJJPFDCSVRK-OKXCLTPOSA-N
MW418.36 g/mol
LogP0.30
Rot. Bonds7

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

N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanediamide (PubChem CID 136998804) has the molecular formula C18H18N4O8 and a molecular weight of 418.36 g/mol. Its IUPAC name is N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanediamide
PubChem CID136998804
Molecular FormulaC18H18N4O8
Molecular Weight418.36 g/mol
Exact Mass418.11
IUPAC NameN,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)N/N=C/c1ccc(O)c(O)c1O)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C18H18N4O8/c23-11-3-1-9(15(27)17(11)29)7-19-21-13(25)5-6-14(26)22-20-8-10-2-4-12(24)18(30)16(10)28/h1-4,7-8,23-24,27-30H,5-6H2,(H,21,25)(H,22,26)/b19-7+,20-8+
InChIKeyZSSNJJPFDCSVRK-OKXCLTPOSA-N
XLogP0.30
TPSA204.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 50.30
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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'~1~,N'~2~-bis(2,4-dihydroxybenzylidene)ethanedihydrazide
CID 135576680
(E)-N'-(2,3,4-Trihydroxybenzylidene)benzohydrazide
CID 135433444
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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanediamide (CID 136998804) is N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanediamide is O=C(CCC(=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]butanediamide?
The InChIKey is ZSSNJJPFDCSVRK-OKXCLTPOSA-N. The full InChI is InChI=1S/C18H18N4O8/c23-11-3-1-9(15(27)17(11)29)7-19-21-13(25)5-6-14(26)22-20-8-10-2-4-12(24)18(30)16(10)28/h1-4,7-8,23-24,27-30H,5-6H2,(H,21,25)(H,22,26)/b19-7+,20-8+.
What are the key properties of N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanediamide?
N,N'-bis[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanediamide has a molecular weight of 418.36 g/mol, XLogP of 0.30, 7 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]butanediamide is sourced from PubChem (CID 136998804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).