ethane;7-piperazin-1-yl-3H-azepine

C12H21N3 — CID 156866991

IUPACethane;7-piperazin-1-yl-3H-azepine
SMILESC1=CCC=NC(N2CCNCC2)=C1.CC
InChIInChI=1S/C10H15N3.C2H6/c1-2-4-10(12-5-3-1)13-8-6-11-7-9-13;1-2/h1-2,4-5,11H,3,6-9H2;1-2H3
InChIKeyUATIJNGUQIBJKF-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.79
Rot. Bonds1

About ethane;7-piperazin-1-yl-3H-azepine

ethane;7-piperazin-1-yl-3H-azepine (PubChem CID 156866991) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is ethane;7-piperazin-1-yl-3H-azepine.

Molecular Properties

Compound Nameethane;7-piperazin-1-yl-3H-azepine
PubChem CID156866991
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Nameethane;7-piperazin-1-yl-3H-azepine
SMILESC1=CCC=NC(N2CCNCC2)=C1.CC
InChIInChI=1S/C10H15N3.C2H6/c1-2-4-10(12-5-3-1)13-8-6-11-7-9-13;1-2/h1-2,4-5,11H,3,6-9H2;1-2H3
InChIKeyUATIJNGUQIBJKF-UHFFFAOYSA-N
XLogP1.79
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;7-piperazin-1-yl-3H-azepine?
The IUPAC name of ethane;7-piperazin-1-yl-3H-azepine (CID 156866991) is ethane;7-piperazin-1-yl-3H-azepine.
What is the SMILES notation for ethane;7-piperazin-1-yl-3H-azepine?
The canonical SMILES for ethane;7-piperazin-1-yl-3H-azepine is C1=CCC=NC(N2CCNCC2)=C1.CC.
What is the InChIKey of ethane;7-piperazin-1-yl-3H-azepine?
The InChIKey is UATIJNGUQIBJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3.C2H6/c1-2-4-10(12-5-3-1)13-8-6-11-7-9-13;1-2/h1-2,4-5,11H,3,6-9H2;1-2H3.
What are the key properties of ethane;7-piperazin-1-yl-3H-azepine?
ethane;7-piperazin-1-yl-3H-azepine has a molecular weight of 207.32 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-piperazin-1-yl-3H-azepine is sourced from PubChem (CID 156866991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).