[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate

C16H13Cl2NO3 — CID 4803829

IUPAC[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1
InChIInChI=1S/C16H13Cl2NO3/c17-13-7-6-12(8-14(13)18)16(21)22-10-15(20)19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20)
InChIKeyYBJRDJYUBWXFMC-UHFFFAOYSA-N
MW338.19 g/mol
LogP3.47
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate

[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate (PubChem CID 4803829) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
PubChem CID4803829
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1
InChIInChI=1S/C16H13Cl2NO3/c17-13-7-6-12(8-14(13)18)16(21)22-10-15(20)19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20)
InChIKeyYBJRDJYUBWXFMC-UHFFFAOYSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2489076
[2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538376
[2-(benzylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514219
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599452
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501
N-[2-(benzylamino)-2-oxoethyl]-3,4-dichlorobenzamide
CID 9336870
[2-(benzylamino)-2-oxoethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 55313206
[2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2350078
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate
CID 46859622
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968009

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate (CID 4803829) is [2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate is O=C(COC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate?
The InChIKey is YBJRDJYUBWXFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c17-13-7-6-12(8-14(13)18)16(21)22-10-15(20)19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate?
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate has a molecular weight of 338.19 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 4803829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).