2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide

C21H23ClFN4O+ — CID 8530475

IUPAC2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
SMILESN#CCCN(C(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccccc1F
InChIInChI=1S/C21H22ClFN4O/c22-17-5-3-6-18(15-17)26-13-11-25(12-14-26)16-21(28)27(10-4-9-24)20-8-2-1-7-19(20)23/h1-3,5-8,15H,4,10-14,16H2/p+1
InChIKeyGGGYFJCTOMNVPD-UHFFFAOYSA-O
MW401.89 g/mol
LogP2.13
Rot. Bonds6

About 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide

2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide (PubChem CID 8530475) has the molecular formula C21H23ClFN4O+ and a molecular weight of 401.89 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
PubChem CID8530475
Molecular FormulaC21H23ClFN4O+
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
SMILESN#CCCN(C(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccccc1F
InChIInChI=1S/C21H22ClFN4O/c22-17-5-3-6-18(15-17)26-13-11-25(12-14-26)16-21(28)27(10-4-9-24)20-8-2-1-7-19(20)23/h1-3,5-8,15H,4,10-14,16H2/p+1
InChIKeyGGGYFJCTOMNVPD-UHFFFAOYSA-O
XLogP2.13
TPSA51.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8704113
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 38516495
1-(3-chlorophenyl)-N,N-bis(2-cyanoethyl)piperidine-4-carboxamide
CID 17153115
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-cyclohexyl-N-methylacetamide
CID 7417962
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 8786834
N-(2-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288409
2-[3-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 43058431
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 42966407
2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 8621209
3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile
CID 12726738
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylacetamide
CID 8529946
N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8530398

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide (CID 8530475) is 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide is N#CCCN(C(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1)c1ccccc1F.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide?
The InChIKey is GGGYFJCTOMNVPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22ClFN4O/c22-17-5-3-6-18(15-17)26-13-11-25(12-14-26)16-21(28)27(10-4-9-24)20-8-2-1-7-19(20)23/h1-3,5-8,15H,4,10-14,16H2/p+1.
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide?
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide has a molecular weight of 401.89 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 8530475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).