3-(3-methoxyphenyl)-1-methylazepan-2-one

C14H19NO2 — CID 2727906

IUPAC3-(3-methoxyphenyl)-1-methylazepan-2-one
SMILESCOc1cccc(C2CCCCN(C)C2=O)c1
InChIInChI=1S/C14H19NO2/c1-15-9-4-3-8-13(14(15)16)11-6-5-7-12(10-11)17-2/h5-7,10,13H,3-4,8-9H2,1-2H3
InChIKeyHPYQDDXKEGCTGC-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.42
Rot. Bonds2

About 3-(3-methoxyphenyl)-1-methylazepan-2-one

3-(3-methoxyphenyl)-1-methylazepan-2-one (PubChem CID 2727906) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-methylazepan-2-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-methylazepan-2-one
PubChem CID2727906
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-(3-methoxyphenyl)-1-methylazepan-2-one
SMILESCOc1cccc(C2CCCCN(C)C2=O)c1
InChIInChI=1S/C14H19NO2/c1-15-9-4-3-8-13(14(15)16)11-6-5-7-12(10-11)17-2/h5-7,10,13H,3-4,8-9H2,1-2H3
InChIKeyHPYQDDXKEGCTGC-UHFFFAOYSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-methylazepan-2-one?
The IUPAC name of 3-(3-methoxyphenyl)-1-methylazepan-2-one (CID 2727906) is 3-(3-methoxyphenyl)-1-methylazepan-2-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-methylazepan-2-one?
The canonical SMILES for 3-(3-methoxyphenyl)-1-methylazepan-2-one is COc1cccc(C2CCCCN(C)C2=O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-methylazepan-2-one?
The InChIKey is HPYQDDXKEGCTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-15-9-4-3-8-13(14(15)16)11-6-5-7-12(10-11)17-2/h5-7,10,13H,3-4,8-9H2,1-2H3.
What are the key properties of 3-(3-methoxyphenyl)-1-methylazepan-2-one?
3-(3-methoxyphenyl)-1-methylazepan-2-one has a molecular weight of 233.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-methylazepan-2-one is sourced from PubChem (CID 2727906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).