4-(2,5-diethoxyanilino)butanoic acid

C14H21NO4 — CID 18071438

IUPAC4-(2,5-diethoxyanilino)butanoic acid
SMILESCCOc1ccc(OCC)c(NCCCC(=O)O)c1
InChIInChI=1S/C14H21NO4/c1-3-18-11-7-8-13(19-4-2)12(10-11)15-9-5-6-14(16)17/h7-8,10,15H,3-6,9H2,1-2H3,(H,16,17)
InChIKeyXJINKGSNNNODNC-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.76
Rot. Bonds9

About 4-(2,5-diethoxyanilino)butanoic acid

4-(2,5-diethoxyanilino)butanoic acid (PubChem CID 18071438) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-(2,5-diethoxyanilino)butanoic acid.

Molecular Properties

Compound Name4-(2,5-diethoxyanilino)butanoic acid
PubChem CID18071438
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-(2,5-diethoxyanilino)butanoic acid
SMILESCCOc1ccc(OCC)c(NCCCC(=O)O)c1
InChIInChI=1S/C14H21NO4/c1-3-18-11-7-8-13(19-4-2)12(10-11)15-9-5-6-14(16)17/h7-8,10,15H,3-6,9H2,1-2H3,(H,16,17)
InChIKeyXJINKGSNNNODNC-UHFFFAOYSA-N
XLogP2.76
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-diethoxyanilino)-4-oxobutanoic acid
CID 1133656
3-[(2-ethoxy-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 122079532
2,5-diethoxy-N-(2-propylsulfonylethyl)aniline
CID 106722974
1-butyl-3-(2,5-diethoxyphenyl)urea
CID 115569945
N-(2,5-diethoxyphenyl)-5-hydroxypentanamide
CID 79198989
2-(2,5-diethoxyanilino)-N-(2-methoxyethyl)acetamide
CID 60693732
4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid
CID 122079209
N-(2,5-diethoxyphenyl)-4-phenoxybutanamide
CID 31526572
N-(2,5-diethoxyphenyl)-3-(2,5-dimethylphenoxy)propanamide
CID 31526543
2-(2,5-diethoxyphenyl)acetic acid
CID 4685204
(5S)-5-amino-5-(2,4-diethoxyphenyl)pentanoic acid
CID 165348822
2-chloro-N-[(2,5-diethoxyphenyl)carbamoyl]acetamide
CID 43328839

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diethoxyanilino)butanoic acid?
The IUPAC name of 4-(2,5-diethoxyanilino)butanoic acid (CID 18071438) is 4-(2,5-diethoxyanilino)butanoic acid.
What is the SMILES notation for 4-(2,5-diethoxyanilino)butanoic acid?
The canonical SMILES for 4-(2,5-diethoxyanilino)butanoic acid is CCOc1ccc(OCC)c(NCCCC(=O)O)c1.
What is the InChIKey of 4-(2,5-diethoxyanilino)butanoic acid?
The InChIKey is XJINKGSNNNODNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-18-11-7-8-13(19-4-2)12(10-11)15-9-5-6-14(16)17/h7-8,10,15H,3-6,9H2,1-2H3,(H,16,17).
What are the key properties of 4-(2,5-diethoxyanilino)butanoic acid?
4-(2,5-diethoxyanilino)butanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-diethoxyanilino)butanoic acid is sourced from PubChem (CID 18071438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).