3-[4-(2-cyanoethyl)-3-methylpiperazin-1-yl]propanenitrile

C11H18N4 — CID 522976

IUPAC3-[4-(2-cyanoethyl)-3-methylpiperazin-1-yl]propanenitrile
SMILESCC1CN(CCC#N)CCN1CCC#N
InChIInChI=1S/C11H18N4/c1-11-10-14(6-2-4-12)8-9-15(11)7-3-5-13/h11H,2-3,6-10H2,1H3
InChIKeyZATQOFPNGHHVOO-UHFFFAOYSA-N
MW206.29 g/mol
LogP0.82
Rot. Bonds4

About 3-[4-(2-cyanoethyl)-3-methylpiperazin-1-yl]propanenitrile

3-[4-(2-cyanoethyl)-3-methylpiperazin-1-yl]propanenitrile (PubChem CID 522976) has the molecular formula C11H18N4 and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-[4-(2-cyanoethyl)-3-methylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2-cyanoethyl)-3-methylpiperazin-1-yl]propanenitrile
PubChem CID522976
Molecular FormulaC11H18N4
Molecular Weight206.29 g/mol
Exact Mass206.15
IUPAC Name3-[4-(2-cyanoethyl)-3-methylpiperazin-1-yl]propanenitrile
SMILESCC1CN(CCC#N)CCN1CCC#N
InChIInChI=1S/C11H18N4/c1-11-10-14(6-2-4-12)8-9-15(11)7-3-5-13/h11H,2-3,6-10H2,1H3
InChIKeyZATQOFPNGHHVOO-UHFFFAOYSA-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

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Related Compounds

2-[(3R)-4-(2-aminoethyl)-3-methylpiperazin-1-yl]ethanamine
CID 129181309
3-(4-methylpiperazin-1-yl)propanenitrile;dihydrochloride
CID 3050145
3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile
CID 94906828
3-[4-(2-aminoethyl)-3-methylpiperazin-1-yl]propan-1-amine
CID 54370845
3-[(2S,5S)-2,5-dimethylmorpholin-4-yl]propanenitrile
CID 45088973
2-(3,4-dimethylpiperazin-1-yl)acetonitrile
CID 63610363
2-[(2S)-2,4-dimethylpiperazin-1-yl]acetonitrile
CID 142979155
3-[(7S,14S)-8-(2-cyanoethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradec-1-yl]propanenitrile
CID 139162648
3-[(3R)-3-ethynylpyrrolidin-1-yl]propanenitrile
CID 154661669
3-(3-tert-butylpiperidin-1-yl)propanenitrile
CID 58395073
3-(3-azabicyclo[3.1.0]hexan-3-yl)propanenitrile
CID 131025871
3-[4-(2-methoxyethyl)piperazin-1-yl]propanenitrile
CID 94254427

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyanoethyl)-3-methylpiperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(2-cyanoethyl)-3-methylpiperazin-1-yl]propanenitrile (CID 522976) is 3-[4-(2-cyanoethyl)-3-methylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(2-cyanoethyl)-3-methylpiperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(2-cyanoethyl)-3-methylpiperazin-1-yl]propanenitrile is CC1CN(CCC#N)CCN1CCC#N.
What is the InChIKey of 3-[4-(2-cyanoethyl)-3-methylpiperazin-1-yl]propanenitrile?
The InChIKey is ZATQOFPNGHHVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4/c1-11-10-14(6-2-4-12)8-9-15(11)7-3-5-13/h11H,2-3,6-10H2,1H3.
What are the key properties of 3-[4-(2-cyanoethyl)-3-methylpiperazin-1-yl]propanenitrile?
3-[4-(2-cyanoethyl)-3-methylpiperazin-1-yl]propanenitrile 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 3-[4-(2-cyanoethyl)-3-methylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 522976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).