5-tert-butyl-2-ethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine

C17H29N3 — CID 114957732

IUPAC5-tert-butyl-2-ethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine
SMILESCCC1CNC(C(C)(C)C)CN1Cc1cnccc1C
InChIInChI=1S/C17H29N3/c1-6-15-10-19-16(17(3,4)5)12-20(15)11-14-9-18-8-7-13(14)2/h7-9,15-16,19H,6,10-12H2,1-5H3
InChIKeyXMSBQJDRPNMSDV-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.99
Rot. Bonds3

About 5-tert-butyl-2-ethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine

5-tert-butyl-2-ethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine (PubChem CID 114957732) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 5-tert-butyl-2-ethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine.

Molecular Properties

Compound Name5-tert-butyl-2-ethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine
PubChem CID114957732
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name5-tert-butyl-2-ethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine
SMILESCCC1CNC(C(C)(C)C)CN1Cc1cnccc1C
InChIInChI=1S/C17H29N3/c1-6-15-10-19-16(17(3,4)5)12-20(15)11-14-9-18-8-7-13(14)2/h7-9,15-16,19H,6,10-12H2,1-5H3
InChIKeyXMSBQJDRPNMSDV-UHFFFAOYSA-N
XLogP2.99
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-ethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine?
The IUPAC name of 5-tert-butyl-2-ethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine (CID 114957732) is 5-tert-butyl-2-ethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine.
What is the SMILES notation for 5-tert-butyl-2-ethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine?
The canonical SMILES for 5-tert-butyl-2-ethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine is CCC1CNC(C(C)(C)C)CN1Cc1cnccc1C.
What is the InChIKey of 5-tert-butyl-2-ethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine?
The InChIKey is XMSBQJDRPNMSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-6-15-10-19-16(17(3,4)5)12-20(15)11-14-9-18-8-7-13(14)2/h7-9,15-16,19H,6,10-12H2,1-5H3.
What are the key properties of 5-tert-butyl-2-ethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine?
5-tert-butyl-2-ethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine has a molecular weight of 275.44 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-ethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine is sourced from PubChem (CID 114957732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).