5-methyl-1-(2-phenoxyethyl)azepan-2-one

C15H21NO2 — CID 24789382

IUPAC5-methyl-1-(2-phenoxyethyl)azepan-2-one
SMILESCC1CCC(=O)N(CCOc2ccccc2)CC1
InChIInChI=1S/C15H21NO2/c1-13-7-8-15(17)16(10-9-13)11-12-18-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
InChIKeyNCSMWKWGTCODNO-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.71
Rot. Bonds4

About 5-methyl-1-(2-phenoxyethyl)azepan-2-one

5-methyl-1-(2-phenoxyethyl)azepan-2-one (PubChem CID 24789382) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 5-methyl-1-(2-phenoxyethyl)azepan-2-one.

Molecular Properties

Compound Name5-methyl-1-(2-phenoxyethyl)azepan-2-one
PubChem CID24789382
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name5-methyl-1-(2-phenoxyethyl)azepan-2-one
SMILESCC1CCC(=O)N(CCOc2ccccc2)CC1
InChIInChI=1S/C15H21NO2/c1-13-7-8-15(17)16(10-9-13)11-12-18-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
InChIKeyNCSMWKWGTCODNO-UHFFFAOYSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-phenoxyethyl)azepan-2-one?
The IUPAC name of 5-methyl-1-(2-phenoxyethyl)azepan-2-one (CID 24789382) is 5-methyl-1-(2-phenoxyethyl)azepan-2-one.
What is the SMILES notation for 5-methyl-1-(2-phenoxyethyl)azepan-2-one?
The canonical SMILES for 5-methyl-1-(2-phenoxyethyl)azepan-2-one is CC1CCC(=O)N(CCOc2ccccc2)CC1.
What is the InChIKey of 5-methyl-1-(2-phenoxyethyl)azepan-2-one?
The InChIKey is NCSMWKWGTCODNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-13-7-8-15(17)16(10-9-13)11-12-18-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3.
What are the key properties of 5-methyl-1-(2-phenoxyethyl)azepan-2-one?
5-methyl-1-(2-phenoxyethyl)azepan-2-one has a molecular weight of 247.34 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-phenoxyethyl)azepan-2-one is sourced from PubChem (CID 24789382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).