3-acetamido-4-(2-ethoxyanilino)benzoic acid

C17H18N2O4 — CID 3236685

IUPAC3-acetamido-4-(2-ethoxyanilino)benzoic acid
SMILESCCOc1ccccc1Nc1ccc(C(=O)O)cc1NC(C)=O
InChIInChI=1S/C17H18N2O4/c1-3-23-16-7-5-4-6-14(16)19-13-9-8-12(17(21)22)10-15(13)18-11(2)20/h4-10,19H,3H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyQIMZONOVNHZSOE-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.49
Rot. Bonds6

About 3-acetamido-4-(2-ethoxyanilino)benzoic acid

3-acetamido-4-(2-ethoxyanilino)benzoic acid (PubChem CID 3236685) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-acetamido-4-(2-ethoxyanilino)benzoic acid.

Molecular Properties

Compound Name3-acetamido-4-(2-ethoxyanilino)benzoic acid
PubChem CID3236685
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name3-acetamido-4-(2-ethoxyanilino)benzoic acid
SMILESCCOc1ccccc1Nc1ccc(C(=O)O)cc1NC(C)=O
InChIInChI=1S/C17H18N2O4/c1-3-23-16-7-5-4-6-14(16)19-13-9-8-12(17(21)22)10-15(13)18-11(2)20/h4-10,19H,3H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyQIMZONOVNHZSOE-UHFFFAOYSA-N
XLogP3.49
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-(2-ethoxyanilino)benzoic acid?
The IUPAC name of 3-acetamido-4-(2-ethoxyanilino)benzoic acid (CID 3236685) is 3-acetamido-4-(2-ethoxyanilino)benzoic acid.
What is the SMILES notation for 3-acetamido-4-(2-ethoxyanilino)benzoic acid?
The canonical SMILES for 3-acetamido-4-(2-ethoxyanilino)benzoic acid is CCOc1ccccc1Nc1ccc(C(=O)O)cc1NC(C)=O.
What is the InChIKey of 3-acetamido-4-(2-ethoxyanilino)benzoic acid?
The InChIKey is QIMZONOVNHZSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-23-16-7-5-4-6-14(16)19-13-9-8-12(17(21)22)10-15(13)18-11(2)20/h4-10,19H,3H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 3-acetamido-4-(2-ethoxyanilino)benzoic acid?
3-acetamido-4-(2-ethoxyanilino)benzoic acid has a molecular weight of 314.34 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-(2-ethoxyanilino)benzoic acid is sourced from PubChem (CID 3236685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).