tert-butyl 4-(4-pyridin-4-ylphenyl)piperazine-1-carboxylate

C20H25N3O2 — CID 46180298

IUPACtert-butyl 4-(4-pyridin-4-ylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccncc3)cc2)CC1
InChIInChI=1S/C20H25N3O2/c1-20(2,3)25-19(24)23-14-12-22(13-15-23)18-6-4-16(5-7-18)17-8-10-21-11-9-17/h4-11H,12-15H2,1-3H3
InChIKeyTWKIBAAVSJKWGB-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.81
Rot. Bonds2

About tert-butyl 4-(4-pyridin-4-ylphenyl)piperazine-1-carboxylate

tert-butyl 4-(4-pyridin-4-ylphenyl)piperazine-1-carboxylate (PubChem CID 46180298) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl 4-(4-pyridin-4-ylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-pyridin-4-ylphenyl)piperazine-1-carboxylate
PubChem CID46180298
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Nametert-butyl 4-(4-pyridin-4-ylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccncc3)cc2)CC1
InChIInChI=1S/C20H25N3O2/c1-20(2,3)25-19(24)23-14-12-22(13-15-23)18-6-4-16(5-7-18)17-8-10-21-11-9-17/h4-11H,12-15H2,1-3H3
InChIKeyTWKIBAAVSJKWGB-UHFFFAOYSA-N
XLogP3.81
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-pyridin-4-ylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-pyridin-4-ylphenyl)piperazine-1-carboxylate (CID 46180298) is tert-butyl 4-(4-pyridin-4-ylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-pyridin-4-ylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-pyridin-4-ylphenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccncc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-pyridin-4-ylphenyl)piperazine-1-carboxylate?
The InChIKey is TWKIBAAVSJKWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-20(2,3)25-19(24)23-14-12-22(13-15-23)18-6-4-16(5-7-18)17-8-10-21-11-9-17/h4-11H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-(4-pyridin-4-ylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-pyridin-4-ylphenyl)piperazine-1-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-pyridin-4-ylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 46180298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).