[1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate

C17H16Cl2N2O3 — CID 42915222

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
SMILESCC(OC(=O)c1cc(Cl)cc(Cl)c1N)C(=O)NCc1ccccc1
InChIInChI=1S/C17H16Cl2N2O3/c1-10(16(22)21-9-11-5-3-2-4-6-11)24-17(23)13-7-12(18)8-14(19)15(13)20/h2-8,10H,9,20H2,1H3,(H,21,22)
InChIKeyNHTHQMCDFUGMRM-UHFFFAOYSA-N
MW367.23 g/mol
LogP3.44
Rot. Bonds5

About [1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate

[1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate (PubChem CID 42915222) has the molecular formula C17H16Cl2N2O3 and a molecular weight of 367.23 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
PubChem CID42915222
Molecular FormulaC17H16Cl2N2O3
Molecular Weight367.23 g/mol
Exact Mass366.05
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
SMILESCC(OC(=O)c1cc(Cl)cc(Cl)c1N)C(=O)NCc1ccccc1
InChIInChI=1S/C17H16Cl2N2O3/c1-10(16(22)21-9-11-5-3-2-4-6-11)24-17(23)13-7-12(18)8-14(19)15(13)20/h2-8,10H,9,20H2,1H3,(H,21,22)
InChIKeyNHTHQMCDFUGMRM-UHFFFAOYSA-N
XLogP3.44
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993898
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 7864673
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 7864798
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 46789992
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate
CID 24531323
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486608
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009492
[1-(benzylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 17409936
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625557
[1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 42969454
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508278
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 16539465

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate (CID 42915222) is [1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate is CC(OC(=O)c1cc(Cl)cc(Cl)c1N)C(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is NHTHQMCDFUGMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3/c1-10(16(22)21-9-11-5-3-2-4-6-11)24-17(23)13-7-12(18)8-14(19)15(13)20/h2-8,10H,9,20H2,1H3,(H,21,22).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate?
[1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 367.23 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 42915222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).