ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]acetate

C11H19N3O2 — CID 60705455

IUPACethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(C)C#N)CC1
InChIInChI=1S/C11H19N3O2/c1-3-16-11(15)9-13-4-6-14(7-5-13)10(2)8-12/h10H,3-7,9H2,1-2H3
InChIKeyKQWKDHKYXWOPGX-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.08
Rot. Bonds4

About ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]acetate

ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]acetate (PubChem CID 60705455) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]acetate
PubChem CID60705455
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nameethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(C)C#N)CC1
InChIInChI=1S/C11H19N3O2/c1-3-16-11(15)9-13-4-6-14(7-5-13)10(2)8-12/h10H,3-7,9H2,1-2H3
InChIKeyKQWKDHKYXWOPGX-UHFFFAOYSA-N
XLogP0.08
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.08
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-cyanoethyl)piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]acetate (CID 60705455) is ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(C)C#N)CC1.
What is the InChIKey of ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]acetate?
The InChIKey is KQWKDHKYXWOPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-3-16-11(15)9-13-4-6-14(7-5-13)10(2)8-12/h10H,3-7,9H2,1-2H3.
What are the key properties of ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]acetate?
ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]acetate has a molecular weight of 225.29 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-cyanoethyl)piperazin-1-yl]acetate is sourced from PubChem (CID 60705455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).