ethyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate

C21H28N6O3 — CID 53300914

IUPACethyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate
SMILESCCCCn1nnnc1C(c1cc2ccccc2o1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C21H28N6O3/c1-3-5-10-27-20(22-23-24-27)19(18-15-16-8-6-7-9-17(16)30-18)25-11-13-26(14-12-25)21(28)29-4-2/h6-9,15,19H,3-5,10-14H2,1-2H3
InChIKeyJONRWOXFDWZHIA-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.08
Rot. Bonds7

About ethyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate

ethyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate (PubChem CID 53300914) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate
PubChem CID53300914
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Nameethyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate
SMILESCCCCn1nnnc1C(c1cc2ccccc2o1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C21H28N6O3/c1-3-5-10-27-20(22-23-24-27)19(18-15-16-8-6-7-9-17(16)30-18)25-11-13-26(14-12-25)21(28)29-4-2/h6-9,15,19H,3-5,10-14H2,1-2H3
InChIKeyJONRWOXFDWZHIA-UHFFFAOYSA-N
XLogP3.08
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate (CID 53300914) is ethyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate is CCCCn1nnnc1C(c1cc2ccccc2o1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate?
The InChIKey is JONRWOXFDWZHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-3-5-10-27-20(22-23-24-27)19(18-15-16-8-6-7-9-17(16)30-18)25-11-13-26(14-12-25)21(28)29-4-2/h6-9,15,19H,3-5,10-14H2,1-2H3.
What are the key properties of ethyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 53300914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).