N-(2-chloroethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide

C14H17ClFN3O2 — CID 108514030

IUPACN-(2-chloroethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
SMILESO=C(NCCCl)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C14H17ClFN3O2/c15-5-6-17-13(20)14(21)19-9-7-18(8-10-19)12-4-2-1-3-11(12)16/h1-4H,5-10H2,(H,17,20)
InChIKeyWNCDAUBTPVUFOS-UHFFFAOYSA-N
MW313.76 g/mol
LogP0.83
Rot. Bonds3

About N-(2-chloroethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide

N-(2-chloroethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide (PubChem CID 108514030) has the molecular formula C14H17ClFN3O2 and a molecular weight of 313.76 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
PubChem CID108514030
Molecular FormulaC14H17ClFN3O2
Molecular Weight313.76 g/mol
Exact Mass313.10
IUPAC NameN-(2-chloroethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
SMILESO=C(NCCCl)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C14H17ClFN3O2/c15-5-6-17-13(20)14(21)19-9-7-18(8-10-19)12-4-2-1-3-11(12)16/h1-4H,5-10H2,(H,17,20)
InChIKeyWNCDAUBTPVUFOS-UHFFFAOYSA-N
XLogP0.83
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-hydroxyethyl)-2-oxoacetamide
CID 108528013
2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetohydrazide
CID 54936333
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide
CID 108518536
(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide
CID 108854654
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 108521142
N-(2-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902668
N-(3-chloropropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108513767
2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide
CID 108513856
methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
CID 112683958
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 108532363
N-(2,4-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902220
N-(2,5-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902723

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(2-chloroethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide (CID 108514030) is N-(2-chloroethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(2-chloroethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(2-chloroethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide is O=C(NCCCl)C(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-(2-chloroethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide?
The InChIKey is WNCDAUBTPVUFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O2/c15-5-6-17-13(20)14(21)19-9-7-18(8-10-19)12-4-2-1-3-11(12)16/h1-4H,5-10H2,(H,17,20).
What are the key properties of N-(2-chloroethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide?
N-(2-chloroethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide has a molecular weight of 313.76 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 108514030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).