[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate

C15H17Cl2NO3 — CID 23791825

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2NO3/c16-11-5-6-12(13(17)9-11)15(20)21-10-14(19)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10H2
InChIKeyKOAFUVDFSFISMH-UHFFFAOYSA-N
MW330.21 g/mol
LogP3.55
Rot. Bonds3

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

[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate (PubChem CID 23791825) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
PubChem CID23791825
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2NO3/c16-11-5-6-12(13(17)9-11)15(20)21-10-14(19)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10H2
InChIKeyKOAFUVDFSFISMH-UHFFFAOYSA-N
XLogP3.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 55476319
[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 4132408
(2-oxo-2-piperidin-1-ylethyl) 4-chloro-2-[(4-fluorobenzoyl)amino]benzoate
CID 9318888
(2-oxo-2-piperidin-1-ylethyl) 2,4-dihydroxybenzoate
CID 2537018
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate
CID 7857974
(2-oxo-2-piperidin-1-ylethyl) 4-amino-3-chlorobenzoate
CID 78997712
[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2432654
(2-oxo-2-piperidin-1-ylethyl) 2-(2,5-dichlorophenyl)sulfanylacetate
CID 55313686
(2-oxo-2-piperidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate
CID 4112626
(2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate
CID 7879714
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563381

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate (CID 23791825) is [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate is O=C(OCC(=O)N1CCCCCC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate?
The InChIKey is KOAFUVDFSFISMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c16-11-5-6-12(13(17)9-11)15(20)21-10-14(19)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate has a molecular weight of 330.21 g/mol, XLogP of 3.55, 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] 2,4-dichlorobenzoate is sourced from PubChem (CID 23791825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).