3-[3-[1-(methylamino)ethyl]phenoxy]azepan-2-one

C15H22N2O2 — CID 43279877

IUPAC3-[3-[1-(methylamino)ethyl]phenoxy]azepan-2-one
SMILESCNC(C)c1cccc(OC2CCCCNC2=O)c1
InChIInChI=1S/C15H22N2O2/c1-11(16-2)12-6-5-7-13(10-12)19-14-8-3-4-9-17-15(14)18/h5-7,10-11,14,16H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyBAVJNAVRFPSFNZ-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.01
Rot. Bonds4

About 3-[3-[1-(methylamino)ethyl]phenoxy]azepan-2-one

3-[3-[1-(methylamino)ethyl]phenoxy]azepan-2-one (PubChem CID 43279877) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[3-[1-(methylamino)ethyl]phenoxy]azepan-2-one.

Molecular Properties

Compound Name3-[3-[1-(methylamino)ethyl]phenoxy]azepan-2-one
PubChem CID43279877
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-[3-[1-(methylamino)ethyl]phenoxy]azepan-2-one
SMILESCNC(C)c1cccc(OC2CCCCNC2=O)c1
InChIInChI=1S/C15H22N2O2/c1-11(16-2)12-6-5-7-13(10-12)19-14-8-3-4-9-17-15(14)18/h5-7,10-11,14,16H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyBAVJNAVRFPSFNZ-UHFFFAOYSA-N
XLogP2.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(methylamino)ethyl]phenoxy]azepan-2-one?
The IUPAC name of 3-[3-[1-(methylamino)ethyl]phenoxy]azepan-2-one (CID 43279877) is 3-[3-[1-(methylamino)ethyl]phenoxy]azepan-2-one.
What is the SMILES notation for 3-[3-[1-(methylamino)ethyl]phenoxy]azepan-2-one?
The canonical SMILES for 3-[3-[1-(methylamino)ethyl]phenoxy]azepan-2-one is CNC(C)c1cccc(OC2CCCCNC2=O)c1.
What is the InChIKey of 3-[3-[1-(methylamino)ethyl]phenoxy]azepan-2-one?
The InChIKey is BAVJNAVRFPSFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(16-2)12-6-5-7-13(10-12)19-14-8-3-4-9-17-15(14)18/h5-7,10-11,14,16H,3-4,8-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-[1-(methylamino)ethyl]phenoxy]azepan-2-one?
3-[3-[1-(methylamino)ethyl]phenoxy]azepan-2-one has a molecular weight of 262.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(methylamino)ethyl]phenoxy]azepan-2-one is sourced from PubChem (CID 43279877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).