2-(3-ethoxy-4-methoxyanilino)butanoic acid

C13H19NO4 — CID 115352840

IUPAC2-(3-ethoxy-4-methoxyanilino)butanoic acid
SMILESCCOc1cc(NC(CC)C(=O)O)ccc1OC
InChIInChI=1S/C13H19NO4/c1-4-10(13(15)16)14-9-6-7-11(17-3)12(8-9)18-5-2/h6-8,10,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyFDZCMNPBXZFVFT-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.37
Rot. Bonds7

About 2-(3-ethoxy-4-methoxyanilino)butanoic acid

2-(3-ethoxy-4-methoxyanilino)butanoic acid (PubChem CID 115352840) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(3-ethoxy-4-methoxyanilino)butanoic acid.

Molecular Properties

Compound Name2-(3-ethoxy-4-methoxyanilino)butanoic acid
PubChem CID115352840
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(3-ethoxy-4-methoxyanilino)butanoic acid
SMILESCCOc1cc(NC(CC)C(=O)O)ccc1OC
InChIInChI=1S/C13H19NO4/c1-4-10(13(15)16)14-9-6-7-11(17-3)12(8-9)18-5-2/h6-8,10,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyFDZCMNPBXZFVFT-UHFFFAOYSA-N
XLogP2.37
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
CID 82364722
2-(5-acetamido-2-methoxyanilino)butanoic acid
CID 115352715
3-(3-ethoxy-4-methoxyanilino)-2-methylbutan-2-ol
CID 65337928
3-amino-N-(3-ethoxy-4-methoxyphenyl)-2-methylpropanamide
CID 55104746
(2R)-2-amino-2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 124634766
2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid
CID 66173740
2-amino-N-(3-ethoxy-4-methoxyphenyl)acetamide
CID 43712593
3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825210
3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629532
(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137510
2-[4-(difluoromethoxy)-3-fluoroanilino]butanoic acid
CID 115353116
2-amino-N-(3-ethoxy-4-methoxyphenyl)propanamide;hydrochloride
CID 119286172

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-methoxyanilino)butanoic acid?
The IUPAC name of 2-(3-ethoxy-4-methoxyanilino)butanoic acid (CID 115352840) is 2-(3-ethoxy-4-methoxyanilino)butanoic acid.
What is the SMILES notation for 2-(3-ethoxy-4-methoxyanilino)butanoic acid?
The canonical SMILES for 2-(3-ethoxy-4-methoxyanilino)butanoic acid is CCOc1cc(NC(CC)C(=O)O)ccc1OC.
What is the InChIKey of 2-(3-ethoxy-4-methoxyanilino)butanoic acid?
The InChIKey is FDZCMNPBXZFVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-10(13(15)16)14-9-6-7-11(17-3)12(8-9)18-5-2/h6-8,10,14H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-(3-ethoxy-4-methoxyanilino)butanoic acid?
2-(3-ethoxy-4-methoxyanilino)butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-methoxyanilino)butanoic acid is sourced from PubChem (CID 115352840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).