3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide

C16H16N2O5 — CID 137316490

IUPAC3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCc1ccc(O)cc1)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C16H16N2O5/c19-12-5-1-10(2-6-12)3-8-14(21)18-17-9-11-4-7-13(20)16(23)15(11)22/h1-2,4-7,9,19-20,22-23H,3,8H2,(H,18,21)/b17-9+
InChIKeySHKRFRMXWHNKAJ-RQZCQDPDSA-N
MW316.31 g/mol
LogP1.59
Rot. Bonds5

About 3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide

3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide (PubChem CID 137316490) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
PubChem CID137316490
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCc1ccc(O)cc1)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C16H16N2O5/c19-12-5-1-10(2-6-12)3-8-14(21)18-17-9-11-4-7-13(20)16(23)15(11)22/h1-2,4-7,9,19-20,22-23H,3,8H2,(H,18,21)/b17-9+
InChIKeySHKRFRMXWHNKAJ-RQZCQDPDSA-N
XLogP1.59
TPSA122.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide (CID 137316490) is 3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide is O=C(CCc1ccc(O)cc1)N/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
The InChIKey is SHKRFRMXWHNKAJ-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H16N2O5/c19-12-5-1-10(2-6-12)3-8-14(21)18-17-9-11-4-7-13(20)16(23)15(11)22/h1-2,4-7,9,19-20,22-23H,3,8H2,(H,18,21)/b17-9+.
What are the key properties of 3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide has a molecular weight of 316.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 137316490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).