1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium

C15H24NO2+ — CID 7412859

IUPAC1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium
SMILESCOc1ccc(OCC[NH+]2CCCCCC2)cc1
InChIInChI=1S/C15H23NO2/c1-17-14-6-8-15(9-7-14)18-13-12-16-10-4-2-3-5-11-16/h6-9H,2-5,10-13H2,1H3/p+1
InChIKeyGPRCEGMVBNCWNC-UHFFFAOYSA-O
MW250.36 g/mol
LogP1.53
Rot. Bonds5

About 1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium

1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium (PubChem CID 7412859) has the molecular formula C15H24NO2+ and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium
PubChem CID7412859
Molecular FormulaC15H24NO2+
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium
SMILESCOc1ccc(OCC[NH+]2CCCCCC2)cc1
InChIInChI=1S/C15H23NO2/c1-17-14-6-8-15(9-7-14)18-13-12-16-10-4-2-3-5-11-16/h6-9H,2-5,10-13H2,1H3/p+1
InChIKeyGPRCEGMVBNCWNC-UHFFFAOYSA-O
XLogP1.53
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446273
[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-ylidene]methanediamine
CID 8007589
1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium
CID 7446205
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 9268265
1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2059414
1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
CID 2232738
1-[6-(4-fluorophenoxy)hexyl]piperidin-1-ium
CID 2250689
(E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42229566
3-[4-methoxy-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate
CID 42179497
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium
CID 9257787
(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9494130
(2S)-N-ethyl-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8693209

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium (CID 7412859) is 1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium is COc1ccc(OCC[NH+]2CCCCCC2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium?
The InChIKey is GPRCEGMVBNCWNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23NO2/c1-17-14-6-8-15(9-7-14)18-13-12-16-10-4-2-3-5-11-16/h6-9H,2-5,10-13H2,1H3/p+1.
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium?
1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium has a molecular weight of 250.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium is sourced from PubChem (CID 7412859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).