2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate

C15H21NO3 — CID 42228594

IUPAC2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate
SMILESO=C([O-])c1ccccc1OCC[NH+]1CCCCCC1
InChIInChI=1S/C15H21NO3/c17-15(18)13-7-3-4-8-14(13)19-12-11-16-9-5-1-2-6-10-16/h3-4,7-8H,1-2,5-6,9-12H2,(H,17,18)
InChIKeyONWQZOQSNDOUDC-UHFFFAOYSA-N
MW263.34 g/mol
LogP-0.11
Rot. Bonds5

About 2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate

2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate (PubChem CID 42228594) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate.

Molecular Properties

Compound Name2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate
PubChem CID42228594
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate
SMILESO=C([O-])c1ccccc1OCC[NH+]1CCCCCC1
InChIInChI=1S/C15H21NO3/c17-15(18)13-7-3-4-8-14(13)19-12-11-16-9-5-1-2-6-10-16/h3-4,7-8H,1-2,5-6,9-12H2,(H,17,18)
InChIKeyONWQZOQSNDOUDC-UHFFFAOYSA-N
XLogP-0.11
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-carbamoylpiperidin-1-ium-1-yl)propoxy]benzoate
CID 42181320
3-(2-piperidin-1-ium-1-ylethoxy)benzoate
CID 42258988
zinc bis(2-butoxybenzoate)
CID 67242742
1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone
CID 7379412
bis(1-ethylpyrrolidin-1-ium);phthalate
CID 159805244
2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate
CID 6942487
magnesium bis(2-decoxybenzoate)
CID 70413847
2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate
CID 42301740
2-[4-(oxan-2-yloxy)butoxy]benzoate
CID 22152020
2-dec-9-enoxybenzoate
CID 22354189
(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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate?
The IUPAC name of 2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate (CID 42228594) is 2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate.
What is the SMILES notation for 2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate?
The canonical SMILES for 2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate is O=C([O-])c1ccccc1OCC[NH+]1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate?
The InChIKey is ONWQZOQSNDOUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c17-15(18)13-7-3-4-8-14(13)19-12-11-16-9-5-1-2-6-10-16/h3-4,7-8H,1-2,5-6,9-12H2,(H,17,18).
What are the key properties of 2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate?
2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate has a molecular weight of 263.34 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate is sourced from PubChem (CID 42228594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).