ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate

C15H27N3O2 — CID 83041873

IUPACethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate
SMILESCCCC(C(=O)OCC)N1CCN(C(C#N)CC)CC1
InChIInChI=1S/C15H27N3O2/c1-4-7-14(15(19)20-6-3)18-10-8-17(9-11-18)13(5-2)12-16/h13-14H,4-11H2,1-3H3
InChIKeyAJNUNNSBEHVJRJ-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.64
Rot. Bonds7

About ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate

ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate (PubChem CID 83041873) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate
PubChem CID83041873
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nameethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate
SMILESCCCC(C(=O)OCC)N1CCN(C(C#N)CC)CC1
InChIInChI=1S/C15H27N3O2/c1-4-7-14(15(19)20-6-3)18-10-8-17(9-11-18)13(5-2)12-16/h13-14H,4-11H2,1-3H3
InChIKeyAJNUNNSBEHVJRJ-UHFFFAOYSA-N
XLogP1.64
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate?
The IUPAC name of ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate (CID 83041873) is ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate.
What is the SMILES notation for ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate?
The canonical SMILES for ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate is CCCC(C(=O)OCC)N1CCN(C(C#N)CC)CC1.
What is the InChIKey of ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate?
The InChIKey is AJNUNNSBEHVJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-4-7-14(15(19)20-6-3)18-10-8-17(9-11-18)13(5-2)12-16/h13-14H,4-11H2,1-3H3.
What are the key properties of ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate?
ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate has a molecular weight of 281.40 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate is sourced from PubChem (CID 83041873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).