ethyl 2-[5-[(4-phenylpiperazin-1-yl)methyl]tetrazol-1-yl]acetate

C16H22N6O2 — CID 43811831

IUPACethyl 2-[5-[(4-phenylpiperazin-1-yl)methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H22N6O2/c1-2-24-16(23)13-22-15(17-18-19-22)12-20-8-10-21(11-9-20)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeyISJFMAWDPWPGCY-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.56
Rot. Bonds6

About ethyl 2-[5-[(4-phenylpiperazin-1-yl)methyl]tetrazol-1-yl]acetate

ethyl 2-[5-[(4-phenylpiperazin-1-yl)methyl]tetrazol-1-yl]acetate (PubChem CID 43811831) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl 2-[5-[(4-phenylpiperazin-1-yl)methyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(4-phenylpiperazin-1-yl)methyl]tetrazol-1-yl]acetate
PubChem CID43811831
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Nameethyl 2-[5-[(4-phenylpiperazin-1-yl)methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H22N6O2/c1-2-24-16(23)13-22-15(17-18-19-22)12-20-8-10-21(11-9-20)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeyISJFMAWDPWPGCY-UHFFFAOYSA-N
XLogP0.56
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(4-phenylpiperazin-1-yl)methyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[(4-phenylpiperazin-1-yl)methyl]tetrazol-1-yl]acetate (CID 43811831) is ethyl 2-[5-[(4-phenylpiperazin-1-yl)methyl]tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(4-phenylpiperazin-1-yl)methyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(4-phenylpiperazin-1-yl)methyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of ethyl 2-[5-[(4-phenylpiperazin-1-yl)methyl]tetrazol-1-yl]acetate?
The InChIKey is ISJFMAWDPWPGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-2-24-16(23)13-22-15(17-18-19-22)12-20-8-10-21(11-9-20)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3.
What are the key properties of ethyl 2-[5-[(4-phenylpiperazin-1-yl)methyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[(4-phenylpiperazin-1-yl)methyl]tetrazol-1-yl]acetate has a molecular weight of 330.39 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(4-phenylpiperazin-1-yl)methyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 43811831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).