4,5-dimethyl-1-(1-methylpiperidin-4-yl)-1,4-diazepane

C13H27N3 — CID 54054152

IUPAC4,5-dimethyl-1-(1-methylpiperidin-4-yl)-1,4-diazepane
SMILESCC1CCN(C2CCN(C)CC2)CCN1C
InChIInChI=1S/C13H27N3/c1-12-4-9-16(11-10-15(12)3)13-5-7-14(2)8-6-13/h12-13H,4-11H2,1-3H3
InChIKeyLVAYIBBZCDFOPU-UHFFFAOYSA-N
MW225.38 g/mol
LogP1.11
Rot. Bonds1

About 4,5-dimethyl-1-(1-methylpiperidin-4-yl)-1,4-diazepane

4,5-dimethyl-1-(1-methylpiperidin-4-yl)-1,4-diazepane (PubChem CID 54054152) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 4,5-dimethyl-1-(1-methylpiperidin-4-yl)-1,4-diazepane.

Molecular Properties

Compound Name4,5-dimethyl-1-(1-methylpiperidin-4-yl)-1,4-diazepane
PubChem CID54054152
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name4,5-dimethyl-1-(1-methylpiperidin-4-yl)-1,4-diazepane
SMILESCC1CCN(C2CCN(C)CC2)CCN1C
InChIInChI=1S/C13H27N3/c1-12-4-9-16(11-10-15(12)3)13-5-7-14(2)8-6-13/h12-13H,4-11H2,1-3H3
InChIKeyLVAYIBBZCDFOPU-UHFFFAOYSA-N
XLogP1.11
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-(1-methylpiperidin-4-yl)-1,4-diazepane?
The IUPAC name of 4,5-dimethyl-1-(1-methylpiperidin-4-yl)-1,4-diazepane (CID 54054152) is 4,5-dimethyl-1-(1-methylpiperidin-4-yl)-1,4-diazepane.
What is the SMILES notation for 4,5-dimethyl-1-(1-methylpiperidin-4-yl)-1,4-diazepane?
The canonical SMILES for 4,5-dimethyl-1-(1-methylpiperidin-4-yl)-1,4-diazepane is CC1CCN(C2CCN(C)CC2)CCN1C.
What is the InChIKey of 4,5-dimethyl-1-(1-methylpiperidin-4-yl)-1,4-diazepane?
The InChIKey is LVAYIBBZCDFOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-12-4-9-16(11-10-15(12)3)13-5-7-14(2)8-6-13/h12-13H,4-11H2,1-3H3.
What are the key properties of 4,5-dimethyl-1-(1-methylpiperidin-4-yl)-1,4-diazepane?
4,5-dimethyl-1-(1-methylpiperidin-4-yl)-1,4-diazepane has a molecular weight of 225.38 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-(1-methylpiperidin-4-yl)-1,4-diazepane is sourced from PubChem (CID 54054152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).