7-methyl-4-piperazin-1-yl-3H-azepine

C11H17N3 — CID 134406025

IUPAC7-methyl-4-piperazin-1-yl-3H-azepine
SMILESCC1=CC=C(N2CCNCC2)CC=N1
InChIInChI=1S/C11H17N3/c1-10-2-3-11(4-5-13-10)14-8-6-12-7-9-14/h2-3,5,12H,4,6-9H2,1H3
InChIKeyOVCPBJXTQJPALG-UHFFFAOYSA-N
MW191.28 g/mol
LogP1.15
Rot. Bonds1

About 7-methyl-4-piperazin-1-yl-3H-azepine

7-methyl-4-piperazin-1-yl-3H-azepine (PubChem CID 134406025) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 7-methyl-4-piperazin-1-yl-3H-azepine.

Molecular Properties

Compound Name7-methyl-4-piperazin-1-yl-3H-azepine
PubChem CID134406025
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name7-methyl-4-piperazin-1-yl-3H-azepine
SMILESCC1=CC=C(N2CCNCC2)CC=N1
InChIInChI=1S/C11H17N3/c1-10-2-3-11(4-5-13-10)14-8-6-12-7-9-14/h2-3,5,12H,4,6-9H2,1H3
InChIKeyOVCPBJXTQJPALG-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-piperazin-1-yl-3H-azepine?
The IUPAC name of 7-methyl-4-piperazin-1-yl-3H-azepine (CID 134406025) is 7-methyl-4-piperazin-1-yl-3H-azepine.
What is the SMILES notation for 7-methyl-4-piperazin-1-yl-3H-azepine?
The canonical SMILES for 7-methyl-4-piperazin-1-yl-3H-azepine is CC1=CC=C(N2CCNCC2)CC=N1.
What is the InChIKey of 7-methyl-4-piperazin-1-yl-3H-azepine?
The InChIKey is OVCPBJXTQJPALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-10-2-3-11(4-5-13-10)14-8-6-12-7-9-14/h2-3,5,12H,4,6-9H2,1H3.
What are the key properties of 7-methyl-4-piperazin-1-yl-3H-azepine?
7-methyl-4-piperazin-1-yl-3H-azepine has a molecular weight of 191.28 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-piperazin-1-yl-3H-azepine is sourced from PubChem (CID 134406025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).