2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperazin-1-yl]benzonitrile

C18H26N4 — CID 124758817

IUPAC2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperazin-1-yl]benzonitrile
SMILESCCN1CCC[C@H]1CN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C18H26N4/c1-2-21-9-5-7-17(21)15-20-10-12-22(13-11-20)18-8-4-3-6-16(18)14-19/h3-4,6,8,17H,2,5,7,9-13,15H2,1H3/t17-/m0/s1
InChIKeyZRJSAECNMVFCPO-KRWDZBQOSA-N
MW298.43 g/mol
LogP2.16
Rot. Bonds4

About 2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperazin-1-yl]benzonitrile

2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 124758817) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperazin-1-yl]benzonitrile
PubChem CID124758817
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC Name2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperazin-1-yl]benzonitrile
SMILESCCN1CCC[C@H]1CN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C18H26N4/c1-2-21-9-5-7-17(21)15-20-10-12-22(13-11-20)18-8-4-3-6-16(18)14-19/h3-4,6,8,17H,2,5,7,9-13,15H2,1H3/t17-/m0/s1
InChIKeyZRJSAECNMVFCPO-KRWDZBQOSA-N
XLogP2.16
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperazin-1-yl]benzonitrile (CID 124758817) is 2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperazin-1-yl]benzonitrile is CCN1CCC[C@H]1CN1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is ZRJSAECNMVFCPO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26N4/c1-2-21-9-5-7-17(21)15-20-10-12-22(13-11-20)18-8-4-3-6-16(18)14-19/h3-4,6,8,17H,2,5,7,9-13,15H2,1H3/t17-/m0/s1.
What are the key properties of 2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperazin-1-yl]benzonitrile?
2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 298.43 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 124758817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).