ethyl 2-[5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate

C16H21ClN6O2 — CID 1431461

IUPACethyl 2-[5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H21ClN6O2/c1-2-25-16(24)12-23-15(18-19-20-23)11-21-6-8-22(9-7-21)14-5-3-4-13(17)10-14/h3-5,10H,2,6-9,11-12H2,1H3
InChIKeyPEQCKUJHPAVOGM-UHFFFAOYSA-N
MW364.84 g/mol
LogP1.21
Rot. Bonds6

About ethyl 2-[5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate

ethyl 2-[5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate (PubChem CID 1431461) has the molecular formula C16H21ClN6O2 and a molecular weight of 364.84 g/mol. Its IUPAC name is ethyl 2-[5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate
PubChem CID1431461
Molecular FormulaC16H21ClN6O2
Molecular Weight364.84 g/mol
Exact Mass364.14
IUPAC Nameethyl 2-[5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H21ClN6O2/c1-2-25-16(24)12-23-15(18-19-20-23)11-21-6-8-22(9-7-21)14-5-3-4-13(17)10-14/h3-5,10H,2,6-9,11-12H2,1H3
InChIKeyPEQCKUJHPAVOGM-UHFFFAOYSA-N
XLogP1.21
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 51.21
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-(3-chlorophenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate (CID 1431461) is ethyl 2-[5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of ethyl 2-[5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate?
The InChIKey is PEQCKUJHPAVOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6O2/c1-2-25-16(24)12-23-15(18-19-20-23)11-21-6-8-22(9-7-21)14-5-3-4-13(17)10-14/h3-5,10H,2,6-9,11-12H2,1H3.
What are the key properties of ethyl 2-[5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate has a molecular weight of 364.84 g/mol, XLogP of 1.21, 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-(3-chlorophenyl)piperazin-1-yl]methyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 1431461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).