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

C13H22N4O2 — CID 90533491

IUPACethyl 2-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CCn2ccnc2)CC1
InChIInChI=1S/C13H22N4O2/c1-2-19-13(18)11-16-8-5-15(6-9-16)7-10-17-4-3-14-12-17/h3-4,12H,2,5-11H2,1H3
InChIKeyQDQJAYMRAHHZTM-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.06
Rot. Bonds6

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

ethyl 2-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]acetate (PubChem CID 90533491) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 2-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]acetate
PubChem CID90533491
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Nameethyl 2-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CCn2ccnc2)CC1
InChIInChI=1S/C13H22N4O2/c1-2-19-13(18)11-16-8-5-15(6-9-16)7-10-17-4-3-14-12-17/h3-4,12H,2,5-11H2,1H3
InChIKeyQDQJAYMRAHHZTM-UHFFFAOYSA-N
XLogP0.06
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]acetate (CID 90533491) is ethyl 2-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]acetate is CCOC(=O)CN1CCN(CCn2ccnc2)CC1.
What is the InChIKey of ethyl 2-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]acetate?
The InChIKey is QDQJAYMRAHHZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-2-19-13(18)11-16-8-5-15(6-9-16)7-10-17-4-3-14-12-17/h3-4,12H,2,5-11H2,1H3.
What are the key properties of ethyl 2-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]acetate?
ethyl 2-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]acetate has a molecular weight of 266.34 g/mol, XLogP of 0.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]acetate is sourced from PubChem (CID 90533491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).