tert-butyl 4-[[6-(4-bromophenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate

C21H26BrN3O2 — CID 146241429

IUPACtert-butyl 4-[[6-(4-bromophenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3ccc(Br)cc3)nc2)CC1
InChIInChI=1S/C21H26BrN3O2/c1-21(2,3)27-20(26)25-12-10-24(11-13-25)15-16-4-9-19(23-14-16)17-5-7-18(22)8-6-17/h4-9,14H,10-13,15H2,1-3H3
InChIKeyBTHJMVAIOYJVPK-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.56
Rot. Bonds3

About tert-butyl 4-[[6-(4-bromophenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[6-(4-bromophenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 146241429) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is tert-butyl 4-[[6-(4-bromophenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(4-bromophenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID146241429
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC Nametert-butyl 4-[[6-(4-bromophenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3ccc(Br)cc3)nc2)CC1
InChIInChI=1S/C21H26BrN3O2/c1-21(2,3)27-20(26)25-12-10-24(11-13-25)15-16-4-9-19(23-14-16)17-5-7-18(22)8-6-17/h4-9,14H,10-13,15H2,1-3H3
InChIKeyBTHJMVAIOYJVPK-UHFFFAOYSA-N
XLogP4.56
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(4-bromophenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(4-bromophenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 146241429) is tert-butyl 4-[[6-(4-bromophenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(4-bromophenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(4-bromophenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3ccc(Br)cc3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[[6-(4-bromophenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is BTHJMVAIOYJVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c1-21(2,3)27-20(26)25-12-10-24(11-13-25)15-16-4-9-19(23-14-16)17-5-7-18(22)8-6-17/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[[6-(4-bromophenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[6-(4-bromophenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 432.36 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(4-bromophenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 146241429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).