3-(1,3-diazinan-2-yl)-2-(1,3-diazinan-4-yl)-2-(1,3-diazinan-5-yl)-1-piperazin-1-ylpiperazine

C20H42N10 — CID 141040416

IUPAC3-(1,3-diazinan-2-yl)-2-(1,3-diazinan-4-yl)-2-(1,3-diazinan-5-yl)-1-piperazin-1-ylpiperazine
SMILESC1CNC(C2NCCN(N3CCNCC3)C2(C2CNCNC2)C2CCNCN2)NC1
InChIInChI=1S/C20H42N10/c1-3-26-19(27-4-1)18-20(16-12-23-14-24-13-16,17-2-5-22-15-28-17)30(11-8-25-18)29-9-6-21-7-10-29/h16-19,21-28H,1-15H2
InChIKeyNHGSPAQVSAOZAU-UHFFFAOYSA-N
MW422.63 g/mol
LogP-3.60
Rot. Bonds4

About 3-(1,3-diazinan-2-yl)-2-(1,3-diazinan-4-yl)-2-(1,3-diazinan-5-yl)-1-piperazin-1-ylpiperazine

3-(1,3-diazinan-2-yl)-2-(1,3-diazinan-4-yl)-2-(1,3-diazinan-5-yl)-1-piperazin-1-ylpiperazine (PubChem CID 141040416) has the molecular formula C20H42N10 and a molecular weight of 422.63 g/mol. Its IUPAC name is 3-(1,3-diazinan-2-yl)-2-(1,3-diazinan-4-yl)-2-(1,3-diazinan-5-yl)-1-piperazin-1-ylpiperazine.

Molecular Properties

Compound Name3-(1,3-diazinan-2-yl)-2-(1,3-diazinan-4-yl)-2-(1,3-diazinan-5-yl)-1-piperazin-1-ylpiperazine
PubChem CID141040416
Molecular FormulaC20H42N10
Molecular Weight422.63 g/mol
Exact Mass422.36
IUPAC Name3-(1,3-diazinan-2-yl)-2-(1,3-diazinan-4-yl)-2-(1,3-diazinan-5-yl)-1-piperazin-1-ylpiperazine
SMILESC1CNC(C2NCCN(N3CCNCC3)C2(C2CNCNC2)C2CCNCN2)NC1
InChIInChI=1S/C20H42N10/c1-3-26-19(27-4-1)18-20(16-12-23-14-24-13-16,17-2-5-22-15-28-17)30(11-8-25-18)29-9-6-21-7-10-29/h16-19,21-28H,1-15H2
InChIKeyNHGSPAQVSAOZAU-UHFFFAOYSA-N
XLogP-3.60
TPSA102.72 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.63
LogP ≤ 5-3.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-diazinan-2-yl)-2-(1,3-diazinan-4-yl)-2-(1,3-diazinan-5-yl)-1-piperazin-1-ylpiperazine?
The IUPAC name of 3-(1,3-diazinan-2-yl)-2-(1,3-diazinan-4-yl)-2-(1,3-diazinan-5-yl)-1-piperazin-1-ylpiperazine (CID 141040416) is 3-(1,3-diazinan-2-yl)-2-(1,3-diazinan-4-yl)-2-(1,3-diazinan-5-yl)-1-piperazin-1-ylpiperazine.
What is the SMILES notation for 3-(1,3-diazinan-2-yl)-2-(1,3-diazinan-4-yl)-2-(1,3-diazinan-5-yl)-1-piperazin-1-ylpiperazine?
The canonical SMILES for 3-(1,3-diazinan-2-yl)-2-(1,3-diazinan-4-yl)-2-(1,3-diazinan-5-yl)-1-piperazin-1-ylpiperazine is C1CNC(C2NCCN(N3CCNCC3)C2(C2CNCNC2)C2CCNCN2)NC1.
What is the InChIKey of 3-(1,3-diazinan-2-yl)-2-(1,3-diazinan-4-yl)-2-(1,3-diazinan-5-yl)-1-piperazin-1-ylpiperazine?
The InChIKey is NHGSPAQVSAOZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N10/c1-3-26-19(27-4-1)18-20(16-12-23-14-24-13-16,17-2-5-22-15-28-17)30(11-8-25-18)29-9-6-21-7-10-29/h16-19,21-28H,1-15H2.
What are the key properties of 3-(1,3-diazinan-2-yl)-2-(1,3-diazinan-4-yl)-2-(1,3-diazinan-5-yl)-1-piperazin-1-ylpiperazine?
3-(1,3-diazinan-2-yl)-2-(1,3-diazinan-4-yl)-2-(1,3-diazinan-5-yl)-1-piperazin-1-ylpiperazine has a molecular weight of 422.63 g/mol, XLogP of -3.60, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diazinan-2-yl)-2-(1,3-diazinan-4-yl)-2-(1,3-diazinan-5-yl)-1-piperazin-1-ylpiperazine is sourced from PubChem (CID 141040416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).