[2-(azepan-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate

C17H23NO3 — CID 2434321

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H23NO3/c1-13-9-14(2)11-15(10-13)17(20)21-12-16(19)18-7-5-3-4-6-8-18/h9-11H,3-8,12H2,1-2H3
InChIKeyPSTSCEJDACWQBX-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.86
Rot. Bonds3

About [2-(azepan-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate

[2-(azepan-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate (PubChem CID 2434321) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate
PubChem CID2434321
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H23NO3/c1-13-9-14(2)11-15(10-13)17(20)21-12-16(19)18-7-5-3-4-6-8-18/h9-11H,3-8,12H2,1-2H3
InChIKeyPSTSCEJDACWQBX-UHFFFAOYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate (CID 2434321) is [2-(azepan-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)N2CCCCCC2)c1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate?
The InChIKey is PSTSCEJDACWQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-9-14(2)11-15(10-13)17(20)21-12-16(19)18-7-5-3-4-6-8-18/h9-11H,3-8,12H2,1-2H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate has a molecular weight of 289.38 g/mol, XLogP of 2.86, 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] 3,5-dimethylbenzoate is sourced from PubChem (CID 2434321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).