2-piperidin-1-yl-3H-azepine

C11H16N2 — CID 14115561

IUPAC2-piperidin-1-yl-3H-azepine
SMILESC1=CCC(N2CCCCC2)=NC=C1
InChIInChI=1S/C11H16N2/c1-3-7-11(12-8-4-1)13-9-5-2-6-10-13/h1,3-4,8H,2,5-7,9-10H2
InChIKeySDGTXIFSPDMFTQ-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.34
Rot. Bonds

About 2-piperidin-1-yl-3H-azepine

2-piperidin-1-yl-3H-azepine (PubChem CID 14115561) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-piperidin-1-yl-3H-azepine.

Molecular Properties

Compound Name2-piperidin-1-yl-3H-azepine
PubChem CID14115561
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2-piperidin-1-yl-3H-azepine
SMILESC1=CCC(N2CCCCC2)=NC=C1
InChIInChI=1S/C11H16N2/c1-3-7-11(12-8-4-1)13-9-5-2-6-10-13/h1,3-4,8H,2,5-7,9-10H2
InChIKeySDGTXIFSPDMFTQ-UHFFFAOYSA-N
XLogP2.34
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-yl-3H-azepine?
The IUPAC name of 2-piperidin-1-yl-3H-azepine (CID 14115561) is 2-piperidin-1-yl-3H-azepine.
What is the SMILES notation for 2-piperidin-1-yl-3H-azepine?
The canonical SMILES for 2-piperidin-1-yl-3H-azepine is C1=CCC(N2CCCCC2)=NC=C1.
What is the InChIKey of 2-piperidin-1-yl-3H-azepine?
The InChIKey is SDGTXIFSPDMFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-3-7-11(12-8-4-1)13-9-5-2-6-10-13/h1,3-4,8H,2,5-7,9-10H2.
What are the key properties of 2-piperidin-1-yl-3H-azepine?
2-piperidin-1-yl-3H-azepine has a molecular weight of 176.26 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-3H-azepine is sourced from PubChem (CID 14115561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).