5-butan-2-yl-2,2-diethyl-1-(pyridin-3-ylmethyl)piperazine

C18H31N3 — CID 64849616

IUPAC5-butan-2-yl-2,2-diethyl-1-(pyridin-3-ylmethyl)piperazine
SMILESCCC(C)C1CN(Cc2cccnc2)C(CC)(CC)CN1
InChIInChI=1S/C18H31N3/c1-5-15(4)17-13-21(12-16-9-8-10-19-11-16)18(6-2,7-3)14-20-17/h8-11,15,17,20H,5-7,12-14H2,1-4H3
InChIKeySKACCFMPZOTXBE-UHFFFAOYSA-N
MW289.47 g/mol
LogP3.46
Rot. Bonds6

About 5-butan-2-yl-2,2-diethyl-1-(pyridin-3-ylmethyl)piperazine

5-butan-2-yl-2,2-diethyl-1-(pyridin-3-ylmethyl)piperazine (PubChem CID 64849616) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 5-butan-2-yl-2,2-diethyl-1-(pyridin-3-ylmethyl)piperazine.

Molecular Properties

Compound Name5-butan-2-yl-2,2-diethyl-1-(pyridin-3-ylmethyl)piperazine
PubChem CID64849616
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name5-butan-2-yl-2,2-diethyl-1-(pyridin-3-ylmethyl)piperazine
SMILESCCC(C)C1CN(Cc2cccnc2)C(CC)(CC)CN1
InChIInChI=1S/C18H31N3/c1-5-15(4)17-13-21(12-16-9-8-10-19-11-16)18(6-2,7-3)14-20-17/h8-11,15,17,20H,5-7,12-14H2,1-4H3
InChIKeySKACCFMPZOTXBE-UHFFFAOYSA-N
XLogP3.46
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2,2-diethyl-1-(pyridin-3-ylmethyl)piperazine?
The IUPAC name of 5-butan-2-yl-2,2-diethyl-1-(pyridin-3-ylmethyl)piperazine (CID 64849616) is 5-butan-2-yl-2,2-diethyl-1-(pyridin-3-ylmethyl)piperazine.
What is the SMILES notation for 5-butan-2-yl-2,2-diethyl-1-(pyridin-3-ylmethyl)piperazine?
The canonical SMILES for 5-butan-2-yl-2,2-diethyl-1-(pyridin-3-ylmethyl)piperazine is CCC(C)C1CN(Cc2cccnc2)C(CC)(CC)CN1.
What is the InChIKey of 5-butan-2-yl-2,2-diethyl-1-(pyridin-3-ylmethyl)piperazine?
The InChIKey is SKACCFMPZOTXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-5-15(4)17-13-21(12-16-9-8-10-19-11-16)18(6-2,7-3)14-20-17/h8-11,15,17,20H,5-7,12-14H2,1-4H3.
What are the key properties of 5-butan-2-yl-2,2-diethyl-1-(pyridin-3-ylmethyl)piperazine?
5-butan-2-yl-2,2-diethyl-1-(pyridin-3-ylmethyl)piperazine has a molecular weight of 289.47 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2,2-diethyl-1-(pyridin-3-ylmethyl)piperazine is sourced from PubChem (CID 64849616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).