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

C16H18N2O3 — CID 2432653

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H18N2O3/c17-11-13-5-7-14(8-6-13)16(20)21-12-15(19)18-9-3-1-2-4-10-18/h5-8H,1-4,9-10,12H2
InChIKeyZUWHLFVYDFFGOQ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.12
Rot. Bonds3

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

[2-(azepan-1-yl)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2432653) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 4-cyanobenzoate
PubChem CID2432653
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H18N2O3/c17-11-13-5-7-14(8-6-13)16(20)21-12-15(19)18-9-3-1-2-4-10-18/h5-8H,1-4,9-10,12H2
InChIKeyZUWHLFVYDFFGOQ-UHFFFAOYSA-N
XLogP2.12
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-cyanobenzoate (CID 2432653) is [2-(azepan-1-yl)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is ZUWHLFVYDFFGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c17-11-13-5-7-14(8-6-13)16(20)21-12-15(19)18-9-3-1-2-4-10-18/h5-8H,1-4,9-10,12H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 4-cyanobenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 286.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 2432653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).