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

C17H20N2O4 — CID 134156981

IUPAC4-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide
SMILESO=C(CCCc1ccccc1)NNCc1ccc(O)c(O)c1O
InChIInChI=1S/C17H20N2O4/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/h1-3,5-6,9-10,18,20,22-23H,4,7-8,11H2,(H,19,21)
InChIKeyNTCICMNOGGQAPU-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.95
Rot. Bonds7

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

4-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide (PubChem CID 134156981) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide.

Molecular Properties

Compound Name4-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide
PubChem CID134156981
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name4-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide
SMILESO=C(CCCc1ccccc1)NNCc1ccc(O)c(O)c1O
InChIInChI=1S/C17H20N2O4/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/h1-3,5-6,9-10,18,20,22-23H,4,7-8,11H2,(H,19,21)
InChIKeyNTCICMNOGGQAPU-UHFFFAOYSA-N
XLogP1.95
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.95
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 4-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide?
The IUPAC name of 4-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide (CID 134156981) is 4-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide.
What is the SMILES notation for 4-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide?
The canonical SMILES for 4-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide is O=C(CCCc1ccccc1)NNCc1ccc(O)c(O)c1O.
What is the InChIKey of 4-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide?
The InChIKey is NTCICMNOGGQAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/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/h1-3,5-6,9-10,18,20,22-23H,4,7-8,11H2,(H,19,21).
What are the key properties of 4-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide?
4-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide has a molecular weight of 316.36 g/mol, XLogP of 1.95, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide is sourced from PubChem (CID 134156981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).