1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile

C19H28N4 — CID 91837142

IUPAC1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile
SMILESN#CC1CCCN(CCN2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C19H28N4/c20-15-19-7-4-8-22(17-19)12-9-21-10-13-23(14-11-21)16-18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-14,16-17H2
InChIKeyWAOAEVKDZKSWOU-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.04
Rot. Bonds5

About 1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile

1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile (PubChem CID 91837142) has the molecular formula C19H28N4 and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile
PubChem CID91837142
Molecular FormulaC19H28N4
Molecular Weight312.46 g/mol
Exact Mass312.23
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile
SMILESN#CC1CCCN(CCN2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C19H28N4/c20-15-19-7-4-8-22(17-19)12-9-21-10-13-23(14-11-21)16-18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-14,16-17H2
InChIKeyWAOAEVKDZKSWOU-UHFFFAOYSA-N
XLogP2.04
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile (CID 91837142) is 1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile is N#CC1CCCN(CCN2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile?
The InChIKey is WAOAEVKDZKSWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4/c20-15-19-7-4-8-22(17-19)12-9-21-10-13-23(14-11-21)16-18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-14,16-17H2.
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile?
1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile has a molecular weight of 312.46 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)ethyl]piperidine-3-carbonitrile is sourced from PubChem (CID 91837142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).