[2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate

C17H16ClNO3 — CID 2714989

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)NCCc1ccccc1
InChIInChI=1S/C17H16ClNO3/c18-15-8-6-14(7-9-15)17(21)22-12-16(20)19-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)
InChIKeyKXMFMOROASJVSX-UHFFFAOYSA-N
MW317.77 g/mol
LogP2.86
Rot. Bonds6

About [2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate

[2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate (PubChem CID 2714989) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate
PubChem CID2714989
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1)NCCc1ccccc1
InChIInChI=1S/C17H16ClNO3/c18-15-8-6-14(7-9-15)17(21)22-12-16(20)19-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)
InChIKeyKXMFMOROASJVSX-UHFFFAOYSA-N
XLogP2.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] pyridine-4-carboxylate
CID 3483038
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropyl)benzoate
CID 8538238
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-chlorobenzoate
CID 2365167
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate
CID 46859622
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2680578
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7373706
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2437610
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate
CID 2504142
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2624513
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561758
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836975
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228958

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate (CID 2714989) is [2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate is O=C(COC(=O)c1ccc(Cl)cc1)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate?
The InChIKey is KXMFMOROASJVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c18-15-8-6-14(7-9-15)17(21)22-12-16(20)19-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate?
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate has a molecular weight of 317.77 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate is sourced from PubChem (CID 2714989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).