2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile

C13H25N5 — CID 82892605

IUPAC2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile
SMILESCN1CCN(CCN2CCN(CC#N)CC2)CC1
InChIInChI=1S/C13H25N5/c1-15-4-6-17(7-5-15)12-13-18-10-8-16(3-2-14)9-11-18/h3-13H2,1H3
InChIKeyGBEXINAGDMYATD-UHFFFAOYSA-N
MW251.38 g/mol
LogP-0.63
Rot. Bonds4

About 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile

2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile (PubChem CID 82892605) has the molecular formula C13H25N5 and a molecular weight of 251.38 g/mol. Its IUPAC name is 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile
PubChem CID82892605
Molecular FormulaC13H25N5
Molecular Weight251.38 g/mol
Exact Mass251.21
IUPAC Name2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile
SMILESCN1CCN(CCN2CCN(CC#N)CC2)CC1
InChIInChI=1S/C13H25N5/c1-15-4-6-17(7-5-15)12-13-18-10-8-16(3-2-14)9-11-18/h3-13H2,1H3
InChIKeyGBEXINAGDMYATD-UHFFFAOYSA-N
XLogP-0.63
TPSA36.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile (CID 82892605) is 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile is CN1CCN(CCN2CCN(CC#N)CC2)CC1.
What is the InChIKey of 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile?
The InChIKey is GBEXINAGDMYATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5/c1-15-4-6-17(7-5-15)12-13-18-10-8-16(3-2-14)9-11-18/h3-13H2,1H3.
What are the key properties of 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile?
2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile has a molecular weight of 251.38 g/mol, XLogP of -0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 82892605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).