2-[3-[1-[ethoxycarbonyl(hydroxy)amino]ethyl]-2,6-dimethylanilino]benzoic acid

C20H24N2O5 — CID 19833099

IUPAC2-[3-[1-[ethoxycarbonyl(hydroxy)amino]ethyl]-2,6-dimethylanilino]benzoic acid
SMILESCCOC(=O)N(O)C(C)c1ccc(C)c(Nc2ccccc2C(=O)O)c1C
InChIInChI=1S/C20H24N2O5/c1-5-27-20(25)22(26)14(4)15-11-10-12(2)18(13(15)3)21-17-9-7-6-8-16(17)19(23)24/h6-11,14,21,26H,5H2,1-4H3,(H,23,24)
InChIKeyQLAUJMPXLUXYMT-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.65
Rot. Bonds6

About 2-[3-[1-[ethoxycarbonyl(hydroxy)amino]ethyl]-2,6-dimethylanilino]benzoic acid

2-[3-[1-[ethoxycarbonyl(hydroxy)amino]ethyl]-2,6-dimethylanilino]benzoic acid (PubChem CID 19833099) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[3-[1-[ethoxycarbonyl(hydroxy)amino]ethyl]-2,6-dimethylanilino]benzoic acid.

Molecular Properties

Compound Name2-[3-[1-[ethoxycarbonyl(hydroxy)amino]ethyl]-2,6-dimethylanilino]benzoic acid
PubChem CID19833099
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name2-[3-[1-[ethoxycarbonyl(hydroxy)amino]ethyl]-2,6-dimethylanilino]benzoic acid
SMILESCCOC(=O)N(O)C(C)c1ccc(C)c(Nc2ccccc2C(=O)O)c1C
InChIInChI=1S/C20H24N2O5/c1-5-27-20(25)22(26)14(4)15-11-10-12(2)18(13(15)3)21-17-9-7-6-8-16(17)19(23)24/h6-11,14,21,26H,5H2,1-4H3,(H,23,24)
InChIKeyQLAUJMPXLUXYMT-UHFFFAOYSA-N
XLogP4.65
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-3-[[ethoxycarbonyl(hydroxy)amino]methyl]anilino]benzoic acid
CID 19833112
2-(2-ethoxyanilino)benzoic acid
CID 726510
2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid
CID 21128606
6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 164516784
2-(4-ethoxyanilino)benzoic acid
CID 15247418
2-(3,6-dichloro-2-methylanilino)benzoic acid
CID 76852316
2-(butan-2-ylamino)benzoic acid
CID 19609454
2-(2-benzoylanilino)-3-methylbenzoic acid
CID 22294681
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
CID 10739949
CID 10739949
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
2-(3-hydroxypentan-3-ylamino)benzoic acid
CID 175069795

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[ethoxycarbonyl(hydroxy)amino]ethyl]-2,6-dimethylanilino]benzoic acid?
The IUPAC name of 2-[3-[1-[ethoxycarbonyl(hydroxy)amino]ethyl]-2,6-dimethylanilino]benzoic acid (CID 19833099) is 2-[3-[1-[ethoxycarbonyl(hydroxy)amino]ethyl]-2,6-dimethylanilino]benzoic acid.
What is the SMILES notation for 2-[3-[1-[ethoxycarbonyl(hydroxy)amino]ethyl]-2,6-dimethylanilino]benzoic acid?
The canonical SMILES for 2-[3-[1-[ethoxycarbonyl(hydroxy)amino]ethyl]-2,6-dimethylanilino]benzoic acid is CCOC(=O)N(O)C(C)c1ccc(C)c(Nc2ccccc2C(=O)O)c1C.
What is the InChIKey of 2-[3-[1-[ethoxycarbonyl(hydroxy)amino]ethyl]-2,6-dimethylanilino]benzoic acid?
The InChIKey is QLAUJMPXLUXYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-5-27-20(25)22(26)14(4)15-11-10-12(2)18(13(15)3)21-17-9-7-6-8-16(17)19(23)24/h6-11,14,21,26H,5H2,1-4H3,(H,23,24).
What are the key properties of 2-[3-[1-[ethoxycarbonyl(hydroxy)amino]ethyl]-2,6-dimethylanilino]benzoic acid?
2-[3-[1-[ethoxycarbonyl(hydroxy)amino]ethyl]-2,6-dimethylanilino]benzoic acid has a molecular weight of 372.42 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[ethoxycarbonyl(hydroxy)amino]ethyl]-2,6-dimethylanilino]benzoic acid is sourced from PubChem (CID 19833099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).