2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide

C24H33N3O+2 — CID 8544729

IUPAC2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
SMILESC[C@H](CNC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C24H31N3O/c1-21(23-12-6-3-7-13-23)19-25-24(28)20-27-17-15-26(16-18-27)14-8-11-22-9-4-2-5-10-22/h2-13,21H,14-20H2,1H3,(H,25,28)/p+2/b11-8+/t21-/m1/s1
InChIKeyIQAJFIZEJCKIDO-OGECGYFKSA-P
MW379.55 g/mol
LogP0.40
Rot. Bonds8

About 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide

2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide (PubChem CID 8544729) has the molecular formula C24H33N3O+2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
PubChem CID8544729
Molecular FormulaC24H33N3O+2
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
SMILESC[C@H](CNC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C24H31N3O/c1-21(23-12-6-3-7-13-23)19-25-24(28)20-27-17-15-26(16-18-27)14-8-11-22-9-4-2-5-10-22/h2-13,21H,14-20H2,1H3,(H,25,28)/p+2/b11-8+/t21-/m1/s1
InChIKeyIQAJFIZEJCKIDO-OGECGYFKSA-P
XLogP0.40
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide with MolForge

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Related Compounds

N-(2-methylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8545325
(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 9262311
(2R)-N-ethyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]propanamide
CID 8621880
N-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 2608362
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8773315
N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621696
methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8621746
N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621819
methyl (2S)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8621703
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 9223403
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9435372
(2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 8549367

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The IUPAC name of 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide (CID 8544729) is 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide.
What is the SMILES notation for 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The canonical SMILES for 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide is C[C@H](CNC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The InChIKey is IQAJFIZEJCKIDO-OGECGYFKSA-P. The full InChI is InChI=1S/C24H31N3O/c1-21(23-12-6-3-7-13-23)19-25-24(28)20-27-17-15-26(16-18-27)14-8-11-22-9-4-2-5-10-22/h2-13,21H,14-20H2,1H3,(H,25,28)/p+2/b11-8+/t21-/m1/s1.
What are the key properties of 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide has a molecular weight of 379.55 g/mol, XLogP of 0.40, 8 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide is sourced from PubChem (CID 8544729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).