3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide

C16H18N2O4 — CID 134135354

IUPAC3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide
SMILESO=C(CCc1ccccc1)NNCc1ccc(O)c(O)c1O
InChIInChI=1S/C16H18N2O4/c19-13-8-7-12(15(21)16(13)22)10-17-18-14(20)9-6-11-4-2-1-3-5-11/h1-5,7-8,17,19,21-22H,6,9-10H2,(H,18,20)
InChIKeyATGAHZMIBUNKBZ-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.56
Rot. Bonds6

About 3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide

3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide (PubChem CID 134135354) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide.

Molecular Properties

Compound Name3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide
PubChem CID134135354
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide
SMILESO=C(CCc1ccccc1)NNCc1ccc(O)c(O)c1O
InChIInChI=1S/C16H18N2O4/c19-13-8-7-12(15(21)16(13)22)10-17-18-14(20)9-6-11-4-2-1-3-5-11/h1-5,7-8,17,19,21-22H,6,9-10H2,(H,18,20)
InChIKeyATGAHZMIBUNKBZ-UHFFFAOYSA-N
XLogP1.56
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide?
The IUPAC name of 3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide (CID 134135354) is 3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide.
What is the SMILES notation for 3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide?
The canonical SMILES for 3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide is O=C(CCc1ccccc1)NNCc1ccc(O)c(O)c1O.
What is the InChIKey of 3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide?
The InChIKey is ATGAHZMIBUNKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-13-8-7-12(15(21)16(13)22)10-17-18-14(20)9-6-11-4-2-1-3-5-11/h1-5,7-8,17,19,21-22H,6,9-10H2,(H,18,20).
What are the key properties of 3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide?
3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide has a molecular weight of 302.33 g/mol, XLogP of 1.56, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide is sourced from PubChem (CID 134135354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).