1-tert-butyl-4-[(3S)-1-ethyl-3-methylpiperidin-4-yl]piperazine

C16H33N3 — CID 154957406

IUPAC1-tert-butyl-4-[(3S)-1-ethyl-3-methylpiperidin-4-yl]piperazine
SMILESCCN1CCC(N2CCN(C(C)(C)C)CC2)[C@@H](C)C1
InChIInChI=1S/C16H33N3/c1-6-17-8-7-15(14(2)13-17)18-9-11-19(12-10-18)16(3,4)5/h14-15H,6-13H2,1-5H3/t14-,15?/m0/s1
InChIKeyJQOAFCFBORHCEI-MLCCFXAWSA-N
MW267.46 g/mol
LogP2.13
Rot. Bonds2

About 1-tert-butyl-4-[(3S)-1-ethyl-3-methylpiperidin-4-yl]piperazine

1-tert-butyl-4-[(3S)-1-ethyl-3-methylpiperidin-4-yl]piperazine (PubChem CID 154957406) has the molecular formula C16H33N3 and a molecular weight of 267.46 g/mol. Its IUPAC name is 1-tert-butyl-4-[(3S)-1-ethyl-3-methylpiperidin-4-yl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[(3S)-1-ethyl-3-methylpiperidin-4-yl]piperazine
PubChem CID154957406
Molecular FormulaC16H33N3
Molecular Weight267.46 g/mol
Exact Mass267.27
IUPAC Name1-tert-butyl-4-[(3S)-1-ethyl-3-methylpiperidin-4-yl]piperazine
SMILESCCN1CCC(N2CCN(C(C)(C)C)CC2)[C@@H](C)C1
InChIInChI=1S/C16H33N3/c1-6-17-8-7-15(14(2)13-17)18-9-11-19(12-10-18)16(3,4)5/h14-15H,6-13H2,1-5H3/t14-,15?/m0/s1
InChIKeyJQOAFCFBORHCEI-MLCCFXAWSA-N
XLogP2.13
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(3S)-1-ethyl-3-methylpiperidin-4-yl]piperazine?
The IUPAC name of 1-tert-butyl-4-[(3S)-1-ethyl-3-methylpiperidin-4-yl]piperazine (CID 154957406) is 1-tert-butyl-4-[(3S)-1-ethyl-3-methylpiperidin-4-yl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[(3S)-1-ethyl-3-methylpiperidin-4-yl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[(3S)-1-ethyl-3-methylpiperidin-4-yl]piperazine is CCN1CCC(N2CCN(C(C)(C)C)CC2)[C@@H](C)C1.
What is the InChIKey of 1-tert-butyl-4-[(3S)-1-ethyl-3-methylpiperidin-4-yl]piperazine?
The InChIKey is JQOAFCFBORHCEI-MLCCFXAWSA-N. The full InChI is InChI=1S/C16H33N3/c1-6-17-8-7-15(14(2)13-17)18-9-11-19(12-10-18)16(3,4)5/h14-15H,6-13H2,1-5H3/t14-,15?/m0/s1.
What are the key properties of 1-tert-butyl-4-[(3S)-1-ethyl-3-methylpiperidin-4-yl]piperazine?
1-tert-butyl-4-[(3S)-1-ethyl-3-methylpiperidin-4-yl]piperazine has a molecular weight of 267.46 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(3S)-1-ethyl-3-methylpiperidin-4-yl]piperazine is sourced from PubChem (CID 154957406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).