ethane;6-methyl-7-piperidin-1-yl-4,5-dihydro-3H-azepine

C14H26N2 — CID 143449329

IUPACethane;6-methyl-7-piperidin-1-yl-4,5-dihydro-3H-azepine
SMILESCC.CC1=C(N2CCCCC2)N=CCCC1
InChIInChI=1S/C12H20N2.C2H6/c1-11-7-3-4-8-13-12(11)14-9-5-2-6-10-14;1-2/h8H,2-7,9-10H2,1H3;1-2H3
InChIKeyLLZOPJWZLBWXEN-UHFFFAOYSA-N
MW222.38 g/mol
LogP3.98
Rot. Bonds1

About ethane;6-methyl-7-piperidin-1-yl-4,5-dihydro-3H-azepine

ethane;6-methyl-7-piperidin-1-yl-4,5-dihydro-3H-azepine (PubChem CID 143449329) has the molecular formula C14H26N2 and a molecular weight of 222.38 g/mol. Its IUPAC name is ethane;6-methyl-7-piperidin-1-yl-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Nameethane;6-methyl-7-piperidin-1-yl-4,5-dihydro-3H-azepine
PubChem CID143449329
Molecular FormulaC14H26N2
Molecular Weight222.38 g/mol
Exact Mass222.21
IUPAC Nameethane;6-methyl-7-piperidin-1-yl-4,5-dihydro-3H-azepine
SMILESCC.CC1=C(N2CCCCC2)N=CCCC1
InChIInChI=1S/C12H20N2.C2H6/c1-11-7-3-4-8-13-12(11)14-9-5-2-6-10-14;1-2/h8H,2-7,9-10H2,1H3;1-2H3
InChIKeyLLZOPJWZLBWXEN-UHFFFAOYSA-N
XLogP3.98
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-7-piperidin-1-yl-4,5-dihydro-3H-azepine?
The IUPAC name of ethane;6-methyl-7-piperidin-1-yl-4,5-dihydro-3H-azepine (CID 143449329) is ethane;6-methyl-7-piperidin-1-yl-4,5-dihydro-3H-azepine.
What is the SMILES notation for ethane;6-methyl-7-piperidin-1-yl-4,5-dihydro-3H-azepine?
The canonical SMILES for ethane;6-methyl-7-piperidin-1-yl-4,5-dihydro-3H-azepine is CC.CC1=C(N2CCCCC2)N=CCCC1.
What is the InChIKey of ethane;6-methyl-7-piperidin-1-yl-4,5-dihydro-3H-azepine?
The InChIKey is LLZOPJWZLBWXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2.C2H6/c1-11-7-3-4-8-13-12(11)14-9-5-2-6-10-14;1-2/h8H,2-7,9-10H2,1H3;1-2H3.
What are the key properties of ethane;6-methyl-7-piperidin-1-yl-4,5-dihydro-3H-azepine?
ethane;6-methyl-7-piperidin-1-yl-4,5-dihydro-3H-azepine has a molecular weight of 222.38 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-7-piperidin-1-yl-4,5-dihydro-3H-azepine is sourced from PubChem (CID 143449329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).