1-[(2S,4R)-4-ethyl-2-methyloxan-4-yl]-4-(3-methylbutyl)piperazine

C17H34N2O — CID 139368802

IUPAC1-[(2S,4R)-4-ethyl-2-methyloxan-4-yl]-4-(3-methylbutyl)piperazine
SMILESCC[C@@]1(N2CCN(CCC(C)C)CC2)CCO[C@@H](C)C1
InChIInChI=1S/C17H34N2O/c1-5-17(7-13-20-16(4)14-17)19-11-9-18(10-12-19)8-6-15(2)3/h15-16H,5-14H2,1-4H3/t16-,17+/m0/s1
InChIKeyCTAPSJQHJRCGEP-DLBZAZTESA-N
MW282.47 g/mol
LogP3.00
Rot. Bonds5

About 1-[(2S,4R)-4-ethyl-2-methyloxan-4-yl]-4-(3-methylbutyl)piperazine

1-[(2S,4R)-4-ethyl-2-methyloxan-4-yl]-4-(3-methylbutyl)piperazine (PubChem CID 139368802) has the molecular formula C17H34N2O and a molecular weight of 282.47 g/mol. Its IUPAC name is 1-[(2S,4R)-4-ethyl-2-methyloxan-4-yl]-4-(3-methylbutyl)piperazine.

Molecular Properties

Compound Name1-[(2S,4R)-4-ethyl-2-methyloxan-4-yl]-4-(3-methylbutyl)piperazine
PubChem CID139368802
Molecular FormulaC17H34N2O
Molecular Weight282.47 g/mol
Exact Mass282.27
IUPAC Name1-[(2S,4R)-4-ethyl-2-methyloxan-4-yl]-4-(3-methylbutyl)piperazine
SMILESCC[C@@]1(N2CCN(CCC(C)C)CC2)CCO[C@@H](C)C1
InChIInChI=1S/C17H34N2O/c1-5-17(7-13-20-16(4)14-17)19-11-9-18(10-12-19)8-6-15(2)3/h15-16H,5-14H2,1-4H3/t16-,17+/m0/s1
InChIKeyCTAPSJQHJRCGEP-DLBZAZTESA-N
XLogP3.00
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-ethyl-2-methyloxan-4-yl]-4-(3-methylbutyl)piperazine?
The IUPAC name of 1-[(2S,4R)-4-ethyl-2-methyloxan-4-yl]-4-(3-methylbutyl)piperazine (CID 139368802) is 1-[(2S,4R)-4-ethyl-2-methyloxan-4-yl]-4-(3-methylbutyl)piperazine.
What is the SMILES notation for 1-[(2S,4R)-4-ethyl-2-methyloxan-4-yl]-4-(3-methylbutyl)piperazine?
The canonical SMILES for 1-[(2S,4R)-4-ethyl-2-methyloxan-4-yl]-4-(3-methylbutyl)piperazine is CC[C@@]1(N2CCN(CCC(C)C)CC2)CCO[C@@H](C)C1.
What is the InChIKey of 1-[(2S,4R)-4-ethyl-2-methyloxan-4-yl]-4-(3-methylbutyl)piperazine?
The InChIKey is CTAPSJQHJRCGEP-DLBZAZTESA-N. The full InChI is InChI=1S/C17H34N2O/c1-5-17(7-13-20-16(4)14-17)19-11-9-18(10-12-19)8-6-15(2)3/h15-16H,5-14H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-ethyl-2-methyloxan-4-yl]-4-(3-methylbutyl)piperazine?
1-[(2S,4R)-4-ethyl-2-methyloxan-4-yl]-4-(3-methylbutyl)piperazine has a molecular weight of 282.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-ethyl-2-methyloxan-4-yl]-4-(3-methylbutyl)piperazine is sourced from PubChem (CID 139368802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).