[2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate

C17H21N3O3 — CID 3692305

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
SMILESO=C(Cn1cnc2ccccc21)OCC(=O)N1CCCCCC1
InChIInChI=1S/C17H21N3O3/c21-16(19-9-5-1-2-6-10-19)12-23-17(22)11-20-13-18-14-7-3-4-8-15(14)20/h3-4,7-8,13H,1-2,5-6,9-12H2
InChIKeyOXIYVHOQXCTNOZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.98
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate

[2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate (PubChem CID 3692305) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
PubChem CID3692305
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
SMILESO=C(Cn1cnc2ccccc21)OCC(=O)N1CCCCCC1
InChIInChI=1S/C17H21N3O3/c21-16(19-9-5-1-2-6-10-19)12-23-17(22)11-20-13-18-14-7-3-4-8-15(14)20/h3-4,7-8,13H,1-2,5-6,9-12H2
InChIKeyOXIYVHOQXCTNOZ-UHFFFAOYSA-N
XLogP1.98
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate (CID 3692305) is [2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate is O=C(Cn1cnc2ccccc21)OCC(=O)N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The InChIKey is OXIYVHOQXCTNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-16(19-9-5-1-2-6-10-19)12-23-17(22)11-20-13-18-14-7-3-4-8-15(14)20/h3-4,7-8,13H,1-2,5-6,9-12H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
[2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate has a molecular weight of 315.37 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate is sourced from PubChem (CID 3692305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).