methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate

C14H16ClN3O2 — CID 133333954

IUPACmethyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2c(Cl)cccc2C#N)CC1
InChIInChI=1S/C14H16ClN3O2/c1-20-13(19)10-17-5-7-18(8-6-17)14-11(9-16)3-2-4-12(14)15/h2-4H,5-8,10H2,1H3
InChIKeySUXGGEKJSCJTJX-UHFFFAOYSA-N
MW293.75 g/mol
LogP1.51
Rot. Bonds3

About methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate

methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate (PubChem CID 133333954) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate
PubChem CID133333954
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Namemethyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2c(Cl)cccc2C#N)CC1
InChIInChI=1S/C14H16ClN3O2/c1-20-13(19)10-17-5-7-18(8-6-17)14-11(9-16)3-2-4-12(14)15/h2-4H,5-8,10H2,1H3
InChIKeySUXGGEKJSCJTJX-UHFFFAOYSA-N
XLogP1.51
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate 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

methyl 2-[4-(2-chloro-6-cyanophenyl)morpholin-2-yl]acetate
CID 71862321
methyl 2-[4-(5-chloro-6-cyano-2-pyridinyl)piperazin-1-yl]acetate
CID 133333896
methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate
CID 19391362
3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile
CID 133448534
methyl 2-(2-chloro-6-cyanophenyl)sulfanylacetate
CID 12614633
methyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546532
1-(2-chloro-6-cyanophenyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 133356428
3-chloro-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 133319220
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2,6-dichlorophenyl)acetamide
CID 60511172
3-chloro-2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile
CID 133436824
1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid
CID 120964825
methyl 2-[4-(2-methylphenyl)piperazin-1-yl]acetate
CID 22200648

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate (CID 133333954) is methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate is COC(=O)CN1CCN(c2c(Cl)cccc2C#N)CC1.
What is the InChIKey of methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate?
The InChIKey is SUXGGEKJSCJTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-20-13(19)10-17-5-7-18(8-6-17)14-11(9-16)3-2-4-12(14)15/h2-4H,5-8,10H2,1H3.
What are the key properties of methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate?
methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate has a molecular weight of 293.75 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate is sourced from PubChem (CID 133333954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).