ethyl 4-[[2-(3-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate

C16H22N6O2 — CID 11709695

IUPACethyl 4-[[2-(3-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nnn(-c3cccc(C)c3)n2)CC1
InChIInChI=1S/C16H22N6O2/c1-3-24-16(23)21-9-7-20(8-10-21)12-15-17-19-22(18-15)14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyXBNAVIBRBWYJDK-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.24
Rot. Bonds4

About ethyl 4-[[2-(3-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[2-(3-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 11709695) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl 4-[[2-(3-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID11709695
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Nameethyl 4-[[2-(3-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nnn(-c3cccc(C)c3)n2)CC1
InChIInChI=1S/C16H22N6O2/c1-3-24-16(23)21-9-7-20(8-10-21)12-15-17-19-22(18-15)14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyXBNAVIBRBWYJDK-UHFFFAOYSA-N
XLogP1.24
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-(3-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(3-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate (CID 11709695) is ethyl 4-[[2-(3-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(3-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(3-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nnn(-c3cccc(C)c3)n2)CC1.
What is the InChIKey of ethyl 4-[[2-(3-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is XBNAVIBRBWYJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-3-24-16(23)21-9-7-20(8-10-21)12-15-17-19-22(18-15)14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3.
What are the key properties of ethyl 4-[[2-(3-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[2-(3-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 11709695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).