[2-(azepan-1-yl)-2-oxoethyl] benzoate

C15H19NO3 — CID 2357110

IUPAC[2-(azepan-1-yl)-2-oxoethyl] benzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C15H19NO3/c17-14(16-10-6-1-2-7-11-16)12-19-15(18)13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyFZBXGZBXWFNCQY-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.25
Rot. Bonds3

About [2-(azepan-1-yl)-2-oxoethyl] benzoate

[2-(azepan-1-yl)-2-oxoethyl] benzoate (PubChem CID 2357110) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] benzoate
PubChem CID2357110
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] benzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C15H19NO3/c17-14(16-10-6-1-2-7-11-16)12-19-15(18)13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyFZBXGZBXWFNCQY-UHFFFAOYSA-N
XLogP2.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
CID 35236311
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] benzoate
CID 14033043
[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl] benzoate
CID 14033062
[2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate
CID 23990780
(2-oxo-2-pyrrolidin-1-ylethyl) 4-fluorobenzoate
CID 2371316
[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23935201
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(phenylsulfamoyl)benzoate
CID 2372648
(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate;propane
CID 145271189
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827
[2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 134016562
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
[2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate
CID 17397284

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] benzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] benzoate (CID 2357110) is [2-(azepan-1-yl)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] benzoate is O=C(OCC(=O)N1CCCCCC1)c1ccccc1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] benzoate?
The InChIKey is FZBXGZBXWFNCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c17-14(16-10-6-1-2-7-11-16)12-19-15(18)13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] benzoate?
[2-(azepan-1-yl)-2-oxoethyl] benzoate has a molecular weight of 261.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] benzoate is sourced from PubChem (CID 2357110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).