2-piperazin-1-yl-1H-azepine

C10H15N3 — CID 22179361

IUPAC2-piperazin-1-yl-1H-azepine
SMILESC1=CC=C(N2CCNCC2)NC=C1
InChIInChI=1S/C10H15N3/c1-2-4-10(12-5-3-1)13-8-6-11-7-9-13/h1-5,11-12H,6-9H2
InChIKeyHTCVSFZWADPKPB-UHFFFAOYSA-N
MW177.25 g/mol
LogP0.41
Rot. Bonds1

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

2-piperazin-1-yl-1H-azepine (PubChem CID 22179361) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-piperazin-1-yl-1H-azepine.

Molecular Properties

Compound Name2-piperazin-1-yl-1H-azepine
PubChem CID22179361
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name2-piperazin-1-yl-1H-azepine
SMILESC1=CC=C(N2CCNCC2)NC=C1
InChIInChI=1S/C10H15N3/c1-2-4-10(12-5-3-1)13-8-6-11-7-9-13/h1-5,11-12H,6-9H2
InChIKeyHTCVSFZWADPKPB-UHFFFAOYSA-N
XLogP0.41
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-1H-azepine?
The IUPAC name of 2-piperazin-1-yl-1H-azepine (CID 22179361) is 2-piperazin-1-yl-1H-azepine.
What is the SMILES notation for 2-piperazin-1-yl-1H-azepine?
The canonical SMILES for 2-piperazin-1-yl-1H-azepine is C1=CC=C(N2CCNCC2)NC=C1.
What is the InChIKey of 2-piperazin-1-yl-1H-azepine?
The InChIKey is HTCVSFZWADPKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-2-4-10(12-5-3-1)13-8-6-11-7-9-13/h1-5,11-12H,6-9H2.
What are the key properties of 2-piperazin-1-yl-1H-azepine?
2-piperazin-1-yl-1H-azepine has a molecular weight of 177.25 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-1H-azepine is sourced from PubChem (CID 22179361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).