3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide

C25H33N4O2+ — CID 9150830

IUPAC3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide
SMILESCC(C)c1ccc(/C=C/C(=O)NNC(=O)CC[NH+]2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N4O2/c1-20(2)22-11-8-21(9-12-22)10-13-24(30)26-27-25(31)14-15-28-16-18-29(19-17-28)23-6-4-3-5-7-23/h3-13,20H,14-19H2,1-2H3,(H,26,30)(H,27,31)/p+1/b13-10+
InChIKeyLBHNSWHBOGMYMB-JLHYYAGUSA-O
MW421.57 g/mol
LogP1.77
Rot. Bonds7

About 3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide

3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide (PubChem CID 9150830) has the molecular formula C25H33N4O2+ and a molecular weight of 421.57 g/mol. Its IUPAC name is 3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide.

Molecular Properties

Compound Name3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide
PubChem CID9150830
Molecular FormulaC25H33N4O2+
Molecular Weight421.57 g/mol
Exact Mass421.26
IUPAC Name3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide
SMILESCC(C)c1ccc(/C=C/C(=O)NNC(=O)CC[NH+]2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N4O2/c1-20(2)22-11-8-21(9-12-22)10-13-24(30)26-27-25(31)14-15-28-16-18-29(19-17-28)23-6-4-3-5-7-23/h3-13,20H,14-19H2,1-2H3,(H,26,30)(H,27,31)/p+1/b13-10+
InChIKeyLBHNSWHBOGMYMB-JLHYYAGUSA-O
XLogP1.77
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-(4-phenylpiperazin-1-ium-1-yl)propanehydrazide
CID 9150896
3-methyl-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]benzohydrazide
CID 7891809
(2S)-2-(3-methylphenoxy)-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]propanehydrazide
CID 7550974
3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide
CID 7955734
3,5-dimethyl-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-1,2-oxazole-4-carbohydrazide
CID 2649187
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 806937
5-chloro-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]thiophene-2-carbohydrazide
CID 9150982
(E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17111640
(E)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1491042
4-oxo-N'-[3-(4-phenylpiperazin-1-ium-1-yl)propanoyl]-4-thiophen-2-ylbutanehydrazide
CID 9150931
N'-[2-(3-fluorophenyl)acetyl]-3-(4-phenylpiperazin-1-ium-1-yl)propanehydrazide
CID 7550967
(E)-N'-[2-(2-chlorophenoxy)acetyl]-3-(4-propan-2-ylphenyl)prop-2-enehydrazide
CID 9470192

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide?
The IUPAC name of 3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide (CID 9150830) is 3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide.
What is the SMILES notation for 3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide?
The canonical SMILES for 3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide is CC(C)c1ccc(/C=C/C(=O)NNC(=O)CC[NH+]2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide?
The InChIKey is LBHNSWHBOGMYMB-JLHYYAGUSA-O. The full InChI is InChI=1S/C25H32N4O2/c1-20(2)22-11-8-21(9-12-22)10-13-24(30)26-27-25(31)14-15-28-16-18-29(19-17-28)23-6-4-3-5-7-23/h3-13,20H,14-19H2,1-2H3,(H,26,30)(H,27,31)/p+1/b13-10+.
What are the key properties of 3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide?
3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide has a molecular weight of 421.57 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide is sourced from PubChem (CID 9150830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).