1-methyl-4-[1-(1-methylazetidin-3-yl)ethyl]-2-[4-methyl-1-[(1-methylpiperidin-4-yl)methyl]piperazin-2-yl]piperazine

C23H46N6 — CID 156559229

IUPAC1-methyl-4-[1-(1-methylazetidin-3-yl)ethyl]-2-[4-methyl-1-[(1-methylpiperidin-4-yl)methyl]piperazin-2-yl]piperazine
SMILESCC(C1CN(C)C1)N1CCN(C)C(C2CN(C)CCN2CC2CCN(C)CC2)C1
InChIInChI=1S/C23H46N6/c1-19(21-15-26(4)16-21)28-13-11-27(5)22(18-28)23-17-25(3)10-12-29(23)14-20-6-8-24(2)9-7-20/h19-23H,6-18H2,1-5H3
InChIKeyZLZGMCSNJHJTHX-UHFFFAOYSA-N
MW406.66 g/mol
LogP0.51
Rot. Bonds5

About 1-methyl-4-[1-(1-methylazetidin-3-yl)ethyl]-2-[4-methyl-1-[(1-methylpiperidin-4-yl)methyl]piperazin-2-yl]piperazine

1-methyl-4-[1-(1-methylazetidin-3-yl)ethyl]-2-[4-methyl-1-[(1-methylpiperidin-4-yl)methyl]piperazin-2-yl]piperazine (PubChem CID 156559229) has the molecular formula C23H46N6 and a molecular weight of 406.66 g/mol. Its IUPAC name is 1-methyl-4-[1-(1-methylazetidin-3-yl)ethyl]-2-[4-methyl-1-[(1-methylpiperidin-4-yl)methyl]piperazin-2-yl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[1-(1-methylazetidin-3-yl)ethyl]-2-[4-methyl-1-[(1-methylpiperidin-4-yl)methyl]piperazin-2-yl]piperazine
PubChem CID156559229
Molecular FormulaC23H46N6
Molecular Weight406.66 g/mol
Exact Mass406.38
IUPAC Name1-methyl-4-[1-(1-methylazetidin-3-yl)ethyl]-2-[4-methyl-1-[(1-methylpiperidin-4-yl)methyl]piperazin-2-yl]piperazine
SMILESCC(C1CN(C)C1)N1CCN(C)C(C2CN(C)CCN2CC2CCN(C)CC2)C1
InChIInChI=1S/C23H46N6/c1-19(21-15-26(4)16-21)28-13-11-27(5)22(18-28)23-17-25(3)10-12-29(23)14-20-6-8-24(2)9-7-20/h19-23H,6-18H2,1-5H3
InChIKeyZLZGMCSNJHJTHX-UHFFFAOYSA-N
XLogP0.51
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.66
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-(1-methylazetidin-3-yl)ethyl]-2-[4-methyl-1-[(1-methylpiperidin-4-yl)methyl]piperazin-2-yl]piperazine?
The IUPAC name of 1-methyl-4-[1-(1-methylazetidin-3-yl)ethyl]-2-[4-methyl-1-[(1-methylpiperidin-4-yl)methyl]piperazin-2-yl]piperazine (CID 156559229) is 1-methyl-4-[1-(1-methylazetidin-3-yl)ethyl]-2-[4-methyl-1-[(1-methylpiperidin-4-yl)methyl]piperazin-2-yl]piperazine.
What is the SMILES notation for 1-methyl-4-[1-(1-methylazetidin-3-yl)ethyl]-2-[4-methyl-1-[(1-methylpiperidin-4-yl)methyl]piperazin-2-yl]piperazine?
The canonical SMILES for 1-methyl-4-[1-(1-methylazetidin-3-yl)ethyl]-2-[4-methyl-1-[(1-methylpiperidin-4-yl)methyl]piperazin-2-yl]piperazine is CC(C1CN(C)C1)N1CCN(C)C(C2CN(C)CCN2CC2CCN(C)CC2)C1.
What is the InChIKey of 1-methyl-4-[1-(1-methylazetidin-3-yl)ethyl]-2-[4-methyl-1-[(1-methylpiperidin-4-yl)methyl]piperazin-2-yl]piperazine?
The InChIKey is ZLZGMCSNJHJTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N6/c1-19(21-15-26(4)16-21)28-13-11-27(5)22(18-28)23-17-25(3)10-12-29(23)14-20-6-8-24(2)9-7-20/h19-23H,6-18H2,1-5H3.
What are the key properties of 1-methyl-4-[1-(1-methylazetidin-3-yl)ethyl]-2-[4-methyl-1-[(1-methylpiperidin-4-yl)methyl]piperazin-2-yl]piperazine?
1-methyl-4-[1-(1-methylazetidin-3-yl)ethyl]-2-[4-methyl-1-[(1-methylpiperidin-4-yl)methyl]piperazin-2-yl]piperazine has a molecular weight of 406.66 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-(1-methylazetidin-3-yl)ethyl]-2-[4-methyl-1-[(1-methylpiperidin-4-yl)methyl]piperazin-2-yl]piperazine is sourced from PubChem (CID 156559229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).