2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate

C16H21FN4O2 — CID 86797298

IUPAC2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCCN1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C16H21FN4O2/c1-19(2)16(22)23-10-9-20-5-7-21(8-6-20)15-4-3-13(12-18)11-14(15)17/h3-4,11H,5-10H2,1-2H3
InChIKeyLTTGRVBNXALVFT-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.52
Rot. Bonds4

About 2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate

2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate (PubChem CID 86797298) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate
PubChem CID86797298
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCCN1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C16H21FN4O2/c1-19(2)16(22)23-10-9-20-5-7-21(8-6-20)15-4-3-13(12-18)11-14(15)17/h3-4,11H,5-10H2,1-2H3
InChIKeyLTTGRVBNXALVFT-UHFFFAOYSA-N
XLogP1.52
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate 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

ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl carbamate
CID 175030898
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
3-fluoro-4-[4-[2-(4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile
CID 136547293
methyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate
CID 56800733
3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile
CID 75496916
tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 133300912
3-fluoro-4-[4-(5-morpholin-4-ylpentanoyl)piperazin-1-yl]benzonitrile
CID 136524898
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
4-[4-(2-methoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133328094
3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile
CID 166180736
3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
CID 43656981

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate?
The IUPAC name of 2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate (CID 86797298) is 2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate.
What is the SMILES notation for 2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate?
The canonical SMILES for 2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate is CN(C)C(=O)OCCN1CCN(c2ccc(C#N)cc2F)CC1.
What is the InChIKey of 2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate?
The InChIKey is LTTGRVBNXALVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2/c1-19(2)16(22)23-10-9-20-5-7-21(8-6-20)15-4-3-13(12-18)11-14(15)17/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate?
2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate has a molecular weight of 320.37 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]ethyl N,N-dimethylcarbamate is sourced from PubChem (CID 86797298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).