4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide

C17H18N2O4 — CID 137303077

IUPAC4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
SMILESO=C(CCCc1ccccc1)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H18N2O4/c20-14-10-9-13(16(22)17(14)23)11-18-19-15(21)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11,20,22-23H,4,7-8H2,(H,19,21)/b18-11+
InChIKeyYHWOLQRJPRGSRE-WOJGMQOQSA-N
MW314.34 g/mol
LogP2.28
Rot. Bonds6

About 4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide

4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide (PubChem CID 137303077) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
PubChem CID137303077
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
SMILESO=C(CCCc1ccccc1)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H18N2O4/c20-14-10-9-13(16(22)17(14)23)11-18-19-15(21)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11,20,22-23H,4,7-8H2,(H,19,21)/b18-11+
InChIKeyYHWOLQRJPRGSRE-WOJGMQOQSA-N
XLogP2.28
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'-(3-hydroxybenzylidene)-3-phenylpropanohydrazide
CID 5337816
Mls002667267
CID 241689
N-[1-(2,4-Dihydroxy-phenyl)-meth-(E)-ylidene-hydrazinocarbonylmethyl]-3-phenyl-propionamide
CID 135650458
N'-[1-(2,4-dihydroxyphenyl)ethylidene]octanohydrazide
CID 135401351
4-(4-hydroxyphenyl)-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide
CID 134133579
3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide
CID 134135354
5-(4-fluorophenyl)-N'-[(2,3,4-trihydroxyphenyl)methyl]pentanehydrazide
CID 134145201
5-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]pentanehydrazide
CID 134145978
2-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]acetohydrazide
CID 134149302
4-(4-fluorophenyl)-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide
CID 134150601
3-(4-fluorophenyl)-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide
CID 134156603
4-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide
CID 134156981

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide?
The IUPAC name of 4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide (CID 137303077) is 4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for 4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide?
The canonical SMILES for 4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide is O=C(CCCc1ccccc1)N/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide?
The InChIKey is YHWOLQRJPRGSRE-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-14-10-9-13(16(22)17(14)23)11-18-19-15(21)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11,20,22-23H,4,7-8H2,(H,19,21)/b18-11+.
What are the key properties of 4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide?
4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide has a molecular weight of 314.34 g/mol, XLogP of 2.28, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 137303077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).