3-[4-[2-[4-(3-hydrazinyl-3-oxopropoxy)phenyl]propan-2-yl]phenoxy]propanehydrazide

C21H28N4O4 — CID 23136118

IUPAC3-[4-[2-[4-(3-hydrazinyl-3-oxopropoxy)phenyl]propan-2-yl]phenoxy]propanehydrazide
SMILESCC(C)(c1ccc(OCCC(=O)NN)cc1)c1ccc(OCCC(=O)NN)cc1
InChIInChI=1S/C21H28N4O4/c1-21(2,15-3-7-17(8-4-15)28-13-11-19(26)24-22)16-5-9-18(10-6-16)29-14-12-20(27)25-23/h3-10H,11-14,22-23H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyYKSZMVCZMGLZSJ-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.53
Rot. Bonds10

About 3-[4-[2-[4-(3-hydrazinyl-3-oxopropoxy)phenyl]propan-2-yl]phenoxy]propanehydrazide

3-[4-[2-[4-(3-hydrazinyl-3-oxopropoxy)phenyl]propan-2-yl]phenoxy]propanehydrazide (PubChem CID 23136118) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[4-[2-[4-(3-hydrazinyl-3-oxopropoxy)phenyl]propan-2-yl]phenoxy]propanehydrazide.

Molecular Properties

Compound Name3-[4-[2-[4-(3-hydrazinyl-3-oxopropoxy)phenyl]propan-2-yl]phenoxy]propanehydrazide
PubChem CID23136118
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name3-[4-[2-[4-(3-hydrazinyl-3-oxopropoxy)phenyl]propan-2-yl]phenoxy]propanehydrazide
SMILESCC(C)(c1ccc(OCCC(=O)NN)cc1)c1ccc(OCCC(=O)NN)cc1
InChIInChI=1S/C21H28N4O4/c1-21(2,15-3-7-17(8-4-15)28-13-11-19(26)24-22)16-5-9-18(10-6-16)29-14-12-20(27)25-23/h3-10H,11-14,22-23H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyYKSZMVCZMGLZSJ-UHFFFAOYSA-N
XLogP1.53
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-Phenylphenoxy)propanohydroxamic acid
CID 10587235
3-Phenyl-propionic acid N'-[2-(4-tert-butyl-phenoxy)-acetyl]-hydrazide
CID 3127650
N-hydroxy-2-(hydroxymethyl)-2-methyl-3-(4-phenylphenoxy)propanamide
CID 70681060
N'-[2-(3-fluorophenoxy)acetyl]-3-(2-methylphenoxy)propanehydrazide
CID 2125221
N'-[2-(4-butan-2-ylphenoxy)acetyl]cyclohexanecarbohydrazide
CID 2965045
N'-[3-(4-tert-butylphenoxy)propanoyl]benzohydrazide
CID 9168927
2-(4-Tert-butylphenoxy)propanohydrazide
CID 4987864
3,3'-(Methylenebis(4,1-phenyleneoxy))dipropionodihydrazide
CID 23136088
2-(4-Methoxyphenyl)-3-phenylpropanehydrazonic acid
CID 64910
2,3-Bis(4-methoxyphenyl)propanehydrazonic acid
CID 64912
(2E,4E)-5-(4-heptoxyphenyl)penta-2,4-dienehydrazide
CID 168280231
2-(4-Tert-butylphenoxy)acetohydrazide
CID 767088

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(3-hydrazinyl-3-oxopropoxy)phenyl]propan-2-yl]phenoxy]propanehydrazide?
The IUPAC name of 3-[4-[2-[4-(3-hydrazinyl-3-oxopropoxy)phenyl]propan-2-yl]phenoxy]propanehydrazide (CID 23136118) is 3-[4-[2-[4-(3-hydrazinyl-3-oxopropoxy)phenyl]propan-2-yl]phenoxy]propanehydrazide.
What is the SMILES notation for 3-[4-[2-[4-(3-hydrazinyl-3-oxopropoxy)phenyl]propan-2-yl]phenoxy]propanehydrazide?
The canonical SMILES for 3-[4-[2-[4-(3-hydrazinyl-3-oxopropoxy)phenyl]propan-2-yl]phenoxy]propanehydrazide is CC(C)(c1ccc(OCCC(=O)NN)cc1)c1ccc(OCCC(=O)NN)cc1.
What is the InChIKey of 3-[4-[2-[4-(3-hydrazinyl-3-oxopropoxy)phenyl]propan-2-yl]phenoxy]propanehydrazide?
The InChIKey is YKSZMVCZMGLZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-21(2,15-3-7-17(8-4-15)28-13-11-19(26)24-22)16-5-9-18(10-6-16)29-14-12-20(27)25-23/h3-10H,11-14,22-23H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 3-[4-[2-[4-(3-hydrazinyl-3-oxopropoxy)phenyl]propan-2-yl]phenoxy]propanehydrazide?
3-[4-[2-[4-(3-hydrazinyl-3-oxopropoxy)phenyl]propan-2-yl]phenoxy]propanehydrazide has a molecular weight of 400.48 g/mol, XLogP of 1.53, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(3-hydrazinyl-3-oxopropoxy)phenyl]propan-2-yl]phenoxy]propanehydrazide is sourced from PubChem (CID 23136118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).