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

C14H17N3O2 — CID 19391362

IUPACmethyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C14H17N3O2/c1-19-14(18)11-16-6-8-17(9-7-16)13-4-2-12(10-15)3-5-13/h2-5H,6-9,11H2,1H3
InChIKeyTXQRAHLCQGFUDS-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.85
Rot. Bonds3

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

methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate (PubChem CID 19391362) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate
PubChem CID19391362
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C14H17N3O2/c1-19-14(18)11-16-6-8-17(9-7-16)13-4-2-12(10-15)3-5-13/h2-5H,6-9,11H2,1H3
InChIKeyTXQRAHLCQGFUDS-UHFFFAOYSA-N
XLogP0.85
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate
CID 177042407
methyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate
CID 54368816
4-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 131887743
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-cyanophenyl)acetamide
CID 2082981
4-[4-(3-methoxypropanoyl)piperazin-1-yl]benzonitrile
CID 153358140
4-cyano-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 42266430
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 55850200
[4-(4-cyanophenyl)piperazin-1-yl] acetate
CID 174978952
methyl 2-[4-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]phenyl]piperazin-1-yl]acetate
CID 133287561
methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate
CID 133333954
methyl 2-[3-[4-(4-cyanophenyl)phenyl]-2-oxoimidazolidin-1-yl]acetate
CID 15035936
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 55703283

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate (CID 19391362) is methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate is COC(=O)CN1CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate?
The InChIKey is TXQRAHLCQGFUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-19-14(18)11-16-6-8-17(9-7-16)13-4-2-12(10-15)3-5-13/h2-5H,6-9,11H2,1H3.
What are the key properties of methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate?
methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate has a molecular weight of 259.31 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate is sourced from PubChem (CID 19391362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).