[2-(azepan-1-yl)-2-oxoethyl] 4-ethylbenzoate

C17H23NO3 — CID 2433412

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H23NO3/c1-2-14-7-9-15(10-8-14)17(20)21-13-16(19)18-11-5-3-4-6-12-18/h7-10H,2-6,11-13H2,1H3
InChIKeyBHHHRIPTJHZYSB-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.81
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] 4-ethylbenzoate

[2-(azepan-1-yl)-2-oxoethyl] 4-ethylbenzoate (PubChem CID 2433412) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 4-ethylbenzoate
PubChem CID2433412
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H23NO3/c1-2-14-7-9-15(10-8-14)17(20)21-13-16(19)18-11-5-3-4-6-12-18/h7-10H,2-6,11-13H2,1H3
InChIKeyBHHHRIPTJHZYSB-UHFFFAOYSA-N
XLogP2.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.81
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] 4-ethylbenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-ethylbenzoate (CID 2433412) is [2-(azepan-1-yl)-2-oxoethyl] 4-ethylbenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 4-ethylbenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 4-ethylbenzoate is CCc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 4-ethylbenzoate?
The InChIKey is BHHHRIPTJHZYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-14-7-9-15(10-8-14)17(20)21-13-16(19)18-11-5-3-4-6-12-18/h7-10H,2-6,11-13H2,1H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 4-ethylbenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 4-ethylbenzoate has a molecular weight of 289.38 g/mol, XLogP of 2.81, 4 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] 4-ethylbenzoate is sourced from PubChem (CID 2433412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).