2-[(3R)-4-(cyanomethyl)-3-propylpiperazin-1-yl]acetonitrile

C11H18N4 — CID 96535727

IUPAC2-[(3R)-4-(cyanomethyl)-3-propylpiperazin-1-yl]acetonitrile
SMILESCCC[C@@H]1CN(CC#N)CCN1CC#N
InChIInChI=1S/C11H18N4/c1-2-3-11-10-14(6-4-12)8-9-15(11)7-5-13/h11H,2-3,6-10H2,1H3/t11-/m1/s1
InChIKeyQGISXUSNIPZFPD-LLVKDONJSA-N
MW206.29 g/mol
LogP0.82
Rot. Bonds4

About 2-[(3R)-4-(cyanomethyl)-3-propylpiperazin-1-yl]acetonitrile

2-[(3R)-4-(cyanomethyl)-3-propylpiperazin-1-yl]acetonitrile (PubChem CID 96535727) has the molecular formula C11H18N4 and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-[(3R)-4-(cyanomethyl)-3-propylpiperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R)-4-(cyanomethyl)-3-propylpiperazin-1-yl]acetonitrile
PubChem CID96535727
Molecular FormulaC11H18N4
Molecular Weight206.29 g/mol
Exact Mass206.15
IUPAC Name2-[(3R)-4-(cyanomethyl)-3-propylpiperazin-1-yl]acetonitrile
SMILESCCC[C@@H]1CN(CC#N)CCN1CC#N
InChIInChI=1S/C11H18N4/c1-2-3-11-10-14(6-4-12)8-9-15(11)7-5-13/h11H,2-3,6-10H2,1H3/t11-/m1/s1
InChIKeyQGISXUSNIPZFPD-LLVKDONJSA-N
XLogP0.82
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3R)-4-(cyanomethyl)-3-propylpiperazin-1-yl]acetonitrile?
The IUPAC name of 2-[(3R)-4-(cyanomethyl)-3-propylpiperazin-1-yl]acetonitrile (CID 96535727) is 2-[(3R)-4-(cyanomethyl)-3-propylpiperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[(3R)-4-(cyanomethyl)-3-propylpiperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[(3R)-4-(cyanomethyl)-3-propylpiperazin-1-yl]acetonitrile is CCC[C@@H]1CN(CC#N)CCN1CC#N.
What is the InChIKey of 2-[(3R)-4-(cyanomethyl)-3-propylpiperazin-1-yl]acetonitrile?
The InChIKey is QGISXUSNIPZFPD-LLVKDONJSA-N. The full InChI is InChI=1S/C11H18N4/c1-2-3-11-10-14(6-4-12)8-9-15(11)7-5-13/h11H,2-3,6-10H2,1H3/t11-/m1/s1.
What are the key properties of 2-[(3R)-4-(cyanomethyl)-3-propylpiperazin-1-yl]acetonitrile?
2-[(3R)-4-(cyanomethyl)-3-propylpiperazin-1-yl]acetonitrile has a molecular weight of 206.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(cyanomethyl)-3-propylpiperazin-1-yl]acetonitrile is sourced from PubChem (CID 96535727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).