1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one

C17H25NO2 — CID 43908541

IUPAC1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one
SMILESCc1cccc(OC(C)C(=O)N2CCCCCC2)c1C
InChIInChI=1S/C17H25NO2/c1-13-9-8-10-16(14(13)2)20-15(3)17(19)18-11-6-4-5-7-12-18/h8-10,15H,4-7,11-12H2,1-3H3
InChIKeyZGHWFGSQFGYKNM-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.47
Rot. Bonds3

About 1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one

1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one (PubChem CID 43908541) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one
PubChem CID43908541
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one
SMILESCc1cccc(OC(C)C(=O)N2CCCCCC2)c1C
InChIInChI=1S/C17H25NO2/c1-13-9-8-10-16(14(13)2)20-15(3)17(19)18-11-6-4-5-7-12-18/h8-10,15H,4-7,11-12H2,1-3H3
InChIKeyZGHWFGSQFGYKNM-UHFFFAOYSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-dimethylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 42904169
2-(3-amino-2-methylphenoxy)-1-(azepan-1-yl)propan-1-one
CID 43437815
(2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 92677756
(2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9173596
(2R)-1-pyrrolidin-1-yl-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 38004866
(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
2-[2-[(1S)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylpropan-1-one
CID 78931197
1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one
CID 63364988
(2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide
CID 94012360
2-(3-hydroxy-2-methylphenoxy)-1-morpholin-4-ylpropan-1-one
CID 43143211
2-[2-(2-hydroxyethyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 107713064
2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide
CID 114322986

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one (CID 43908541) is 1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one is Cc1cccc(OC(C)C(=O)N2CCCCCC2)c1C.
What is the InChIKey of 1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one?
The InChIKey is ZGHWFGSQFGYKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-9-8-10-16(14(13)2)20-15(3)17(19)18-11-6-4-5-7-12-18/h8-10,15H,4-7,11-12H2,1-3H3.
What are the key properties of 1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one?
1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one has a molecular weight of 275.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one is sourced from PubChem (CID 43908541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).