[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate

C18H18Cl2N2O3 — CID 7864673

IUPAC[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
SMILESCCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(Cl)cc(Cl)c2N)cc1
InChIInChI=1S/C18H18Cl2N2O3/c1-3-11-4-6-13(7-5-11)22-17(23)10(2)25-18(24)14-8-12(19)9-15(20)16(14)21/h4-10H,3,21H2,1-2H3,(H,22,23)/t10-/m1/s1
InChIKeyXMIOQOSECATFPY-SNVBAGLBSA-N
MW381.26 g/mol
LogP4.32
Rot. Bonds5

About [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate (PubChem CID 7864673) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
PubChem CID7864673
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Name[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
SMILESCCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(Cl)cc(Cl)c2N)cc1
InChIInChI=1S/C18H18Cl2N2O3/c1-3-11-4-6-13(7-5-11)22-17(23)10(2)25-18(24)14-8-12(19)9-15(20)16(14)21/h4-10H,3,21H2,1-2H3,(H,22,23)/t10-/m1/s1
InChIKeyXMIOQOSECATFPY-SNVBAGLBSA-N
XLogP4.32
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 2637600
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7796753
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235578
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993767
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 2363106
[1-(benzylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 42915222
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 16539465
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775657
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7872819
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 46789992
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 55417484
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951419

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate (CID 7864673) is [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate is CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(Cl)cc(Cl)c2N)cc1.
What is the InChIKey of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is XMIOQOSECATFPY-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/c1-3-11-4-6-13(7-5-11)22-17(23)10(2)25-18(24)14-8-12(19)9-15(20)16(14)21/h4-10H,3,21H2,1-2H3,(H,22,23)/t10-/m1/s1.
What are the key properties of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate?
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 381.26 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 7864673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).