N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide

C21H24FN4O+ — CID 8704113

IUPACN-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
SMILESN#CCCN(C(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C21H23FN4O/c22-18-7-9-19(10-8-18)25-15-13-24(14-16-25)17-21(27)26(12-4-11-23)20-5-2-1-3-6-20/h1-3,5-10H,4,12-17H2/p+1
InChIKeyGYEPDWXFYFCBHX-UHFFFAOYSA-O
MW367.45 g/mol
LogP1.48
Rot. Bonds6

About N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide

N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide (PubChem CID 8704113) has the molecular formula C21H24FN4O+ and a molecular weight of 367.45 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
PubChem CID8704113
Molecular FormulaC21H24FN4O+
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
SMILESN#CCCN(C(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C21H23FN4O/c22-18-7-9-19(10-8-18)25-15-13-24(14-16-25)17-21(27)26(12-4-11-23)20-5-2-1-3-6-20/h1-3,5-10H,4,12-17H2/p+1
InChIKeyGYEPDWXFYFCBHX-UHFFFAOYSA-O
XLogP1.48
TPSA51.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide 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-cyanoethyl)-N-phenyl-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288409
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 8530475
N-(2-cyanoethyl)-2-(4-fluorophenyl)-N-phenylacetamide
CID 24710774
N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 9257440
N-(2-cyanoethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 8721006
N-(2-cyanoethyl)-N-phenylmorpholine-4-carboxamide
CID 79155764
N-(2-cyanoethyl)-2-[4-(4-fluorobenzoyl)phenoxy]-N-phenylacetamide
CID 46805536
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide
CID 56513603
N'-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 8703830
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587159
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2433393

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide (CID 8704113) is N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide is N#CCCN(C(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide?
The InChIKey is GYEPDWXFYFCBHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23FN4O/c22-18-7-9-19(10-8-18)25-15-13-24(14-16-25)17-21(27)26(12-4-11-23)20-5-2-1-3-6-20/h1-3,5-10H,4,12-17H2/p+1.
What are the key properties of N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide?
N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide has a molecular weight of 367.45 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide is sourced from PubChem (CID 8704113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).