1-(azetidin-3-yl)piperazine;ethane;2-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane

C20H42N6 — CID 142597020

IUPAC1-(azetidin-3-yl)piperazine;ethane;2-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESC1CC(CN2CC3CC2CN3)CCN1.C1CN(C2CNC2)CCN1.CC
InChIInChI=1S/C11H21N3.C7H15N3.C2H6/c1-3-12-4-2-9(1)7-14-8-10-5-11(14)6-13-10;1-3-10(4-2-8-1)7-5-9-6-7;1-2/h9-13H,1-8H2;7-9H,1-6H2;1-2H3
InChIKeyCUONGUFKXNBBIN-UHFFFAOYSA-N
MW366.60 g/mol
LogP-0.08
Rot. Bonds3

About 1-(azetidin-3-yl)piperazine;ethane;2-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane

1-(azetidin-3-yl)piperazine;ethane;2-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 142597020) has the molecular formula C20H42N6 and a molecular weight of 366.60 g/mol. Its IUPAC name is 1-(azetidin-3-yl)piperazine;ethane;2-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-(azetidin-3-yl)piperazine;ethane;2-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID142597020
Molecular FormulaC20H42N6
Molecular Weight366.60 g/mol
Exact Mass366.35
IUPAC Name1-(azetidin-3-yl)piperazine;ethane;2-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESC1CC(CN2CC3CC2CN3)CCN1.C1CN(C2CNC2)CCN1.CC
InChIInChI=1S/C11H21N3.C7H15N3.C2H6/c1-3-12-4-2-9(1)7-14-8-10-5-11(14)6-13-10;1-3-10(4-2-8-1)7-5-9-6-7;1-2/h9-13H,1-8H2;7-9H,1-6H2;1-2H3
InChIKeyCUONGUFKXNBBIN-UHFFFAOYSA-N
XLogP-0.08
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)piperazine;ethane;2-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 1-(azetidin-3-yl)piperazine;ethane;2-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane (CID 142597020) is 1-(azetidin-3-yl)piperazine;ethane;2-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 1-(azetidin-3-yl)piperazine;ethane;2-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 1-(azetidin-3-yl)piperazine;ethane;2-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane is C1CC(CN2CC3CC2CN3)CCN1.C1CN(C2CNC2)CCN1.CC.
What is the InChIKey of 1-(azetidin-3-yl)piperazine;ethane;2-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is CUONGUFKXNBBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3.C7H15N3.C2H6/c1-3-12-4-2-9(1)7-14-8-10-5-11(14)6-13-10;1-3-10(4-2-8-1)7-5-9-6-7;1-2/h9-13H,1-8H2;7-9H,1-6H2;1-2H3.
What are the key properties of 1-(azetidin-3-yl)piperazine;ethane;2-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
1-(azetidin-3-yl)piperazine;ethane;2-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 366.60 g/mol, XLogP of -0.08, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)piperazine;ethane;2-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 142597020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).