ethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate

C17H23ClN2O3 — CID 47001593

IUPACethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCCCC1c1ccccc1Cl
InChIInChI=1S/C17H23ClN2O3/c1-2-23-16(21)12-19-17(22)20-11-7-3-4-10-15(20)13-8-5-6-9-14(13)18/h5-6,8-9,15H,2-4,7,10-12H2,1H3,(H,19,22)
InChIKeyYIFLZALCGAXEKE-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.53
Rot. Bonds4

About ethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate

ethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate (PubChem CID 47001593) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is ethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate
PubChem CID47001593
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Nameethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCCCC1c1ccccc1Cl
InChIInChI=1S/C17H23ClN2O3/c1-2-23-16(21)12-19-17(22)20-11-7-3-4-10-15(20)13-8-5-6-9-14(13)18/h5-6,8-9,15H,2-4,7,10-12H2,1H3,(H,19,22)
InChIKeyYIFLZALCGAXEKE-UHFFFAOYSA-N
XLogP3.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate (CID 47001593) is ethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCCCCC1c1ccccc1Cl.
What is the InChIKey of ethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate?
The InChIKey is YIFLZALCGAXEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-2-23-16(21)12-19-17(22)20-11-7-3-4-10-15(20)13-8-5-6-9-14(13)18/h5-6,8-9,15H,2-4,7,10-12H2,1H3,(H,19,22).
What are the key properties of ethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate?
ethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate has a molecular weight of 338.84 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate is sourced from PubChem (CID 47001593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).