1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one

C17H25NO2 — CID 70526687

IUPAC1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C17H25NO2/c1-15(19)14-16-6-8-17(9-7-16)20-13-12-18-10-4-2-3-5-11-18/h6-9H,2-5,10-14H2,1H3
InChIKeyWROYIJQUJDNBCR-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.07
Rot. Bonds6

About 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one

1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one (PubChem CID 70526687) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
PubChem CID70526687
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C17H25NO2/c1-15(19)14-16-6-8-17(9-7-16)20-13-12-18-10-4-2-3-5-11-18/h6-9H,2-5,10-14H2,1H3
InChIKeyWROYIJQUJDNBCR-UHFFFAOYSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
CID 78358370
2-[4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
CID 68784634
[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 10751471
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
1-[2-[4-(3-methylbut-2-en-2-yl)phenoxy]ethyl]piperidine
CID 71038694
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
1-[2-(4-propylphenoxy)ethyl]pyrrolidine
CID 54244276
4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol
CID 155813769
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one?
The IUPAC name of 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one (CID 70526687) is 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one is CC(=O)Cc1ccc(OCCN2CCCCCC2)cc1.
What is the InChIKey of 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one?
The InChIKey is WROYIJQUJDNBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-15(19)14-16-6-8-17(9-7-16)20-13-12-18-10-4-2-3-5-11-18/h6-9H,2-5,10-14H2,1H3.
What are the key properties of 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one?
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one has a molecular weight of 275.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one is sourced from PubChem (CID 70526687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).