2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile

C16H22N4 — CID 94280400

IUPAC2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C16H22N4/c17-7-10-18-11-13-20(14-12-18)16-5-3-15(4-6-16)19-8-1-2-9-19/h3-6H,1-2,8-14H2
InChIKeyDNUSZABPTAGCKJ-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.93
Rot. Bonds3

About 2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile

2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile (PubChem CID 94280400) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile
PubChem CID94280400
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C16H22N4/c17-7-10-18-11-13-20(14-12-18)16-5-3-15(4-6-16)19-8-1-2-9-19/h3-6H,1-2,8-14H2
InChIKeyDNUSZABPTAGCKJ-UHFFFAOYSA-N
XLogP1.93
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile
CID 82113708
2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile
CID 82118336
2-[4-(6-amino-3-pyridinyl)piperazin-1-yl]acetonitrile
CID 43461956
2-(azonan-1-yl)acetonitrile
CID 127001300
2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile
CID 719503
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride
CID 2916737
2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile
CID 136531044
3-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]propan-1-amine
CID 82346723
2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile
CID 22330152
2-[4-(2,6-diethylphenyl)piperazin-1-yl]acetonitrile
CID 117028294
2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile
CID 82116841

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile (CID 94280400) is 2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(c2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of 2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile?
The InChIKey is DNUSZABPTAGCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c17-7-10-18-11-13-20(14-12-18)16-5-3-15(4-6-16)19-8-1-2-9-19/h3-6H,1-2,8-14H2.
What are the key properties of 2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile?
2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile has a molecular weight of 270.38 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 94280400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).