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

C23H32N6O3 — CID 53300924

IUPACtert-butyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate
SMILESCCCCn1nnnc1C(c1cc2ccccc2o1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H32N6O3/c1-5-6-11-29-21(24-25-26-29)20(19-16-17-9-7-8-10-18(17)31-19)27-12-14-28(15-13-27)22(30)32-23(2,3)4/h7-10,16,20H,5-6,11-15H2,1-4H3
InChIKeyIIJFAZQOOOBKCZ-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.86
Rot. Bonds6

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

tert-butyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate (PubChem CID 53300924) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is tert-butyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate
PubChem CID53300924
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Nametert-butyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate
SMILESCCCCn1nnnc1C(c1cc2ccccc2o1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H32N6O3/c1-5-6-11-29-21(24-25-26-29)20(19-16-17-9-7-8-10-18(17)31-19)27-12-14-28(15-13-27)22(30)32-23(2,3)4/h7-10,16,20H,5-6,11-15H2,1-4H3
InChIKeyIIJFAZQOOOBKCZ-UHFFFAOYSA-N
XLogP3.86
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate (CID 53300924) is tert-butyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate is CCCCn1nnnc1C(c1cc2ccccc2o1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate?
The InChIKey is IIJFAZQOOOBKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-5-6-11-29-21(24-25-26-29)20(19-16-17-9-7-8-10-18(17)31-19)27-12-14-28(15-13-27)22(30)32-23(2,3)4/h7-10,16,20H,5-6,11-15H2,1-4H3.
What are the key properties of tert-butyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 53300924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).