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

C22H28ClN3O+2 — CID 2608362

IUPACN-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O/c23-21-10-8-20(9-11-21)17-24-22(27)18-26-15-13-25(14-16-26)12-4-7-19-5-2-1-3-6-19/h1-11H,12-18H2,(H,24,27)/p+2/b7-4+
InChIKeyIPBLVALFFYHBMB-QPJJXVBHSA-P
MW385.94 g/mol
LogP0.45
Rot. Bonds7

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

N-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 2608362) has the molecular formula C22H28ClN3O+2 and a molecular weight of 385.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID2608362
Molecular FormulaC22H28ClN3O+2
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O/c23-21-10-8-20(9-11-21)17-24-22(27)18-26-15-13-25(14-16-26)12-4-7-19-5-2-1-3-6-19/h1-11H,12-18H2,(H,24,27)/p+2/b7-4+
InChIKeyIPBLVALFFYHBMB-QPJJXVBHSA-P
XLogP0.45
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8545325
2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8544729
N-(2-fluorophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 6263004
N-benzyl-2-(4-benzylpiperazine-1,4-diium-1-yl)acetamide
CID 8902621
N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621819
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
N-[(4-chlorophenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2654793
(2R)-N-ethyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]propanamide
CID 8621880
N-(3-ethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8545164
N-[(3-chlorophenyl)methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621564
N-benzyl-2-[4-[3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]acetamide
CID 126820137
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 11929378

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (CID 2608362) is N-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is O=C(C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is IPBLVALFFYHBMB-QPJJXVBHSA-P. The full InChI is InChI=1S/C22H26ClN3O/c23-21-10-8-20(9-11-21)17-24-22(27)18-26-15-13-25(14-16-26)12-4-7-19-5-2-1-3-6-19/h1-11H,12-18H2,(H,24,27)/p+2/b7-4+.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 385.94 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 2608362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).