[3-[[4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate

C24H28N4O4 — CID 137118023

IUPAC[3-[[4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate
SMILESC=CCc1cccc(C=NNC(=O)CN2CCN(Cc3cccc(OC=O)c3)CC2)c1O
InChIInChI=1S/C24H28N4O4/c1-2-5-20-7-4-8-21(24(20)31)15-25-26-23(30)17-28-12-10-27(11-13-28)16-19-6-3-9-22(14-19)32-18-29/h2-4,6-9,14-15,18,31H,1,5,10-13,16-17H2,(H,26,30)
InChIKeyPYOACZXXSZDDHC-UHFFFAOYSA-N
MW436.51 g/mol
LogP1.92
Rot. Bonds10

About [3-[[4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate

[3-[[4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate (PubChem CID 137118023) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is [3-[[4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate.

Molecular Properties

Compound Name[3-[[4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate
PubChem CID137118023
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name[3-[[4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate
SMILESC=CCc1cccc(C=NNC(=O)CN2CCN(Cc3cccc(OC=O)c3)CC2)c1O
InChIInChI=1S/C24H28N4O4/c1-2-5-20-7-4-8-21(24(20)31)15-25-26-23(30)17-28-12-10-27(11-13-28)16-19-6-3-9-22(14-19)32-18-29/h2-4,6-9,14-15,18,31H,1,5,10-13,16-17H2,(H,26,30)
InChIKeyPYOACZXXSZDDHC-UHFFFAOYSA-N
XLogP1.92
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 137048744
2-[4-[(4-aminosulfanylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 137084624
2-[4-[[2-(benzenesulfonylmethyl)phenyl]methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide;N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide;N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide;[3-[[4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate
CID 172987517
2-(4-benzoylpiperazin-1-yl)-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 137013176
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide;2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide;2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide;2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 172933494
2-(4-benzylpiperazin-1-yl)-N-[(Z)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 137013199
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6885338
2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135487283
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6866404
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2,3-dimethylphenyl)methylideneamino]acetamide
CID 138741424
2-[(E)-[[2-(4-benzylpiperazin-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6865035
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[[3-[4-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 135912289

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate?
The IUPAC name of [3-[[4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate (CID 137118023) is [3-[[4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate.
What is the SMILES notation for [3-[[4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate?
The canonical SMILES for [3-[[4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate is C=CCc1cccc(C=NNC(=O)CN2CCN(Cc3cccc(OC=O)c3)CC2)c1O.
What is the InChIKey of [3-[[4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate?
The InChIKey is PYOACZXXSZDDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-2-5-20-7-4-8-21(24(20)31)15-25-26-23(30)17-28-12-10-27(11-13-28)16-19-6-3-9-22(14-19)32-18-29/h2-4,6-9,14-15,18,31H,1,5,10-13,16-17H2,(H,26,30).
What are the key properties of [3-[[4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate?
[3-[[4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate has a molecular weight of 436.51 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperazin-1-yl]methyl]phenyl] formate is sourced from PubChem (CID 137118023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).