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

C16H16N2O4 — CID 137290226

IUPAC3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCc1ccccc1)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C16H16N2O4/c19-13-8-7-12(15(21)16(13)22)10-17-18-14(20)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,19,21-22H,6,9H2,(H,18,20)/b17-10+
InChIKeyPNQZRDGCUZTOKE-LICLKQGHSA-N
MW300.31 g/mol
LogP1.89
Rot. Bonds5

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

3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide (PubChem CID 137290226) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
PubChem CID137290226
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCc1ccccc1)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C16H16N2O4/c19-13-8-7-12(15(21)16(13)22)10-17-18-14(20)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,19,21-22H,6,9H2,(H,18,20)/b17-10+
InChIKeyPNQZRDGCUZTOKE-LICLKQGHSA-N
XLogP1.89
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.89
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'}

Analyze 3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide (CID 137290226) is 3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide is O=C(CCc1ccccc1)N/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
The InChIKey is PNQZRDGCUZTOKE-LICLKQGHSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-13-8-7-12(15(21)16(13)22)10-17-18-14(20)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,19,21-22H,6,9H2,(H,18,20)/b17-10+.
What are the key properties of 3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide has a molecular weight of 300.31 g/mol, XLogP of 1.89, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 137290226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).