2-methyl-6-piperazin-1-yl-2H-azepine

C11H17N3 — CID 134406061

IUPAC2-methyl-6-piperazin-1-yl-2H-azepine
SMILESCC1C=CC=C(N2CCNCC2)C=N1
InChIInChI=1S/C11H17N3/c1-10-3-2-4-11(9-13-10)14-7-5-12-6-8-14/h2-4,9-10,12H,5-8H2,1H3
InChIKeyTWTUAPXVQXTUPS-UHFFFAOYSA-N
MW191.28 g/mol
LogP0.80
Rot. Bonds1

About 2-methyl-6-piperazin-1-yl-2H-azepine

2-methyl-6-piperazin-1-yl-2H-azepine (PubChem CID 134406061) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 2-methyl-6-piperazin-1-yl-2H-azepine.

Molecular Properties

Compound Name2-methyl-6-piperazin-1-yl-2H-azepine
PubChem CID134406061
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name2-methyl-6-piperazin-1-yl-2H-azepine
SMILESCC1C=CC=C(N2CCNCC2)C=N1
InChIInChI=1S/C11H17N3/c1-10-3-2-4-11(9-13-10)14-7-5-12-6-8-14/h2-4,9-10,12H,5-8H2,1H3
InChIKeyTWTUAPXVQXTUPS-UHFFFAOYSA-N
XLogP0.80
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-piperazin-1-yl-2H-azepine?
The IUPAC name of 2-methyl-6-piperazin-1-yl-2H-azepine (CID 134406061) is 2-methyl-6-piperazin-1-yl-2H-azepine.
What is the SMILES notation for 2-methyl-6-piperazin-1-yl-2H-azepine?
The canonical SMILES for 2-methyl-6-piperazin-1-yl-2H-azepine is CC1C=CC=C(N2CCNCC2)C=N1.
What is the InChIKey of 2-methyl-6-piperazin-1-yl-2H-azepine?
The InChIKey is TWTUAPXVQXTUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-10-3-2-4-11(9-13-10)14-7-5-12-6-8-14/h2-4,9-10,12H,5-8H2,1H3.
What are the key properties of 2-methyl-6-piperazin-1-yl-2H-azepine?
2-methyl-6-piperazin-1-yl-2H-azepine has a molecular weight of 191.28 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-piperazin-1-yl-2H-azepine is sourced from PubChem (CID 134406061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).