4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide

C21H25F2N4O3+ — CID 7891743

IUPAC4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide
SMILESO=C(CC[NH+]1CCN(c2ccccc2)CC1)NNC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H24F2N4O3/c22-21(23)30-18-8-6-16(7-9-18)20(29)25-24-19(28)10-11-26-12-14-27(15-13-26)17-4-2-1-3-5-17/h1-9,21H,10-15H2,(H,24,28)(H,25,29)/p+1
InChIKeyZXMYVTBGYIIDBE-UHFFFAOYSA-O
MW419.45 g/mol
LogP0.84
Rot. Bonds7

About 4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide

4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide (PubChem CID 7891743) has the molecular formula C21H25F2N4O3+ and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide
PubChem CID7891743
Molecular FormulaC21H25F2N4O3+
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide
SMILESO=C(CC[NH+]1CCN(c2ccccc2)CC1)NNC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H24F2N4O3/c22-21(23)30-18-8-6-16(7-9-18)20(29)25-24-19(28)10-11-26-12-14-27(15-13-26)17-4-2-1-3-5-17/h1-9,21H,10-15H2,(H,24,28)(H,25,29)/p+1
InChIKeyZXMYVTBGYIIDBE-UHFFFAOYSA-O
XLogP0.84
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide
CID 7891809
N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 7529901
5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide
CID 9150982
(2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide
CID 7550974
N'-[2-(3-fluorophenyl)acetyl]-3-(4-phenylpiperazin-1-ium-1-yl)propanehydrazide
CID 7550967
3,5-dimethyl-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-1,2-oxazole-4-carbohydrazide
CID 2649187
1-(4-ethoxyphenyl)-3-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylamino]thiourea
CID 8614583
N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-(4-phenylpiperazin-1-ium-1-yl)propanehydrazide
CID 9150896
N'-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 8703830
4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide
CID 9150931
N'-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 8592125
3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide
CID 9150830

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide?
The IUPAC name of 4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide (CID 7891743) is 4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide.
What is the SMILES notation for 4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide?
The canonical SMILES for 4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide is O=C(CC[NH+]1CCN(c2ccccc2)CC1)NNC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide?
The InChIKey is ZXMYVTBGYIIDBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24F2N4O3/c22-21(23)30-18-8-6-16(7-9-18)20(29)25-24-19(28)10-11-26-12-14-27(15-13-26)17-4-2-1-3-5-17/h1-9,21H,10-15H2,(H,24,28)(H,25,29)/p+1.
What are the key properties of 4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide?
4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide has a molecular weight of 419.45 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide is sourced from PubChem (CID 7891743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).