2,7-dimethyl-4-piperazin-1-yl-3H-azepine

C12H19N3 — CID 134406844

IUPAC2,7-dimethyl-4-piperazin-1-yl-3H-azepine
SMILESCC1=CC=C(N2CCNCC2)CC(C)=N1
InChIInChI=1S/C12H19N3/c1-10-3-4-12(9-11(2)14-10)15-7-5-13-6-8-15/h3-4,13H,5-9H2,1-2H3
InChIKeyDIEAIGNFAZGEDG-UHFFFAOYSA-N
MW205.31 g/mol
LogP1.54
Rot. Bonds1

About 2,7-dimethyl-4-piperazin-1-yl-3H-azepine

2,7-dimethyl-4-piperazin-1-yl-3H-azepine (PubChem CID 134406844) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is 2,7-dimethyl-4-piperazin-1-yl-3H-azepine.

Molecular Properties

Compound Name2,7-dimethyl-4-piperazin-1-yl-3H-azepine
PubChem CID134406844
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name2,7-dimethyl-4-piperazin-1-yl-3H-azepine
SMILESCC1=CC=C(N2CCNCC2)CC(C)=N1
InChIInChI=1S/C12H19N3/c1-10-3-4-12(9-11(2)14-10)15-7-5-13-6-8-15/h3-4,13H,5-9H2,1-2H3
InChIKeyDIEAIGNFAZGEDG-UHFFFAOYSA-N
XLogP1.54
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-4-piperazin-1-yl-3H-azepine?
The IUPAC name of 2,7-dimethyl-4-piperazin-1-yl-3H-azepine (CID 134406844) is 2,7-dimethyl-4-piperazin-1-yl-3H-azepine.
What is the SMILES notation for 2,7-dimethyl-4-piperazin-1-yl-3H-azepine?
The canonical SMILES for 2,7-dimethyl-4-piperazin-1-yl-3H-azepine is CC1=CC=C(N2CCNCC2)CC(C)=N1.
What is the InChIKey of 2,7-dimethyl-4-piperazin-1-yl-3H-azepine?
The InChIKey is DIEAIGNFAZGEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-10-3-4-12(9-11(2)14-10)15-7-5-13-6-8-15/h3-4,13H,5-9H2,1-2H3.
What are the key properties of 2,7-dimethyl-4-piperazin-1-yl-3H-azepine?
2,7-dimethyl-4-piperazin-1-yl-3H-azepine has a molecular weight of 205.31 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-4-piperazin-1-yl-3H-azepine is sourced from PubChem (CID 134406844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).