(2S)-4-(azetidin-3-ylmethyl)-1-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazine;ethane

C20H41N3O — CID 177134847

IUPAC(2S)-4-(azetidin-3-ylmethyl)-1-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazine;ethane
SMILESCC.CCC1CCC(N2CCN(CC3CNC3)C[C@H]2COC)CC1
InChIInChI=1S/C18H35N3O.C2H6/c1-3-15-4-6-17(7-5-15)21-9-8-20(12-16-10-19-11-16)13-18(21)14-22-2;1-2/h15-19H,3-14H2,1-2H3;1-2H3/t15?,17?,18-;/m0./s1
InChIKeyCANMAEXSQUFEKC-ZWWSYXLQSA-N
MW339.57 g/mol
LogP2.83
Rot. Bonds6

About (2S)-4-(azetidin-3-ylmethyl)-1-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazine;ethane

(2S)-4-(azetidin-3-ylmethyl)-1-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazine;ethane (PubChem CID 177134847) has the molecular formula C20H41N3O and a molecular weight of 339.57 g/mol. Its IUPAC name is (2S)-4-(azetidin-3-ylmethyl)-1-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazine;ethane.

Molecular Properties

Compound Name(2S)-4-(azetidin-3-ylmethyl)-1-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazine;ethane
PubChem CID177134847
Molecular FormulaC20H41N3O
Molecular Weight339.57 g/mol
Exact Mass339.32
IUPAC Name(2S)-4-(azetidin-3-ylmethyl)-1-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazine;ethane
SMILESCC.CCC1CCC(N2CCN(CC3CNC3)C[C@H]2COC)CC1
InChIInChI=1S/C18H35N3O.C2H6/c1-3-15-4-6-17(7-5-15)21-9-8-20(12-16-10-19-11-16)13-18(21)14-22-2;1-2/h15-19H,3-14H2,1-2H3;1-2H3/t15?,17?,18-;/m0./s1
InChIKeyCANMAEXSQUFEKC-ZWWSYXLQSA-N
XLogP2.83
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.57
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(azetidin-3-ylmethyl)-1-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazine;ethane?
The IUPAC name of (2S)-4-(azetidin-3-ylmethyl)-1-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazine;ethane (CID 177134847) is (2S)-4-(azetidin-3-ylmethyl)-1-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazine;ethane.
What is the SMILES notation for (2S)-4-(azetidin-3-ylmethyl)-1-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazine;ethane?
The canonical SMILES for (2S)-4-(azetidin-3-ylmethyl)-1-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazine;ethane is CC.CCC1CCC(N2CCN(CC3CNC3)C[C@H]2COC)CC1.
What is the InChIKey of (2S)-4-(azetidin-3-ylmethyl)-1-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazine;ethane?
The InChIKey is CANMAEXSQUFEKC-ZWWSYXLQSA-N. The full InChI is InChI=1S/C18H35N3O.C2H6/c1-3-15-4-6-17(7-5-15)21-9-8-20(12-16-10-19-11-16)13-18(21)14-22-2;1-2/h15-19H,3-14H2,1-2H3;1-2H3/t15?,17?,18-;/m0./s1.
What are the key properties of (2S)-4-(azetidin-3-ylmethyl)-1-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazine;ethane?
(2S)-4-(azetidin-3-ylmethyl)-1-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazine;ethane has a molecular weight of 339.57 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(azetidin-3-ylmethyl)-1-(4-ethylcyclohexyl)-2-(methoxymethyl)piperazine;ethane is sourced from PubChem (CID 177134847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).