4-(4-acetamidophenyl)-2-[4-(dimethylamino)butanoyloxy]benzoic acid

C21H24N2O5 — CID 166769355

IUPAC4-(4-acetamidophenyl)-2-[4-(dimethylamino)butanoyloxy]benzoic acid
SMILESCC(=O)Nc1ccc(-c2ccc(C(=O)O)c(OC(=O)CCCN(C)C)c2)cc1
InChIInChI=1S/C21H24N2O5/c1-14(24)22-17-9-6-15(7-10-17)16-8-11-18(21(26)27)19(13-16)28-20(25)5-4-12-23(2)3/h6-11,13H,4-5,12H2,1-3H3,(H,22,24)(H,26,27)
InChIKeyWKLFPRWRTWMMAX-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.26
Rot. Bonds8

About 4-(4-acetamidophenyl)-2-[4-(dimethylamino)butanoyloxy]benzoic acid

4-(4-acetamidophenyl)-2-[4-(dimethylamino)butanoyloxy]benzoic acid (PubChem CID 166769355) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-(4-acetamidophenyl)-2-[4-(dimethylamino)butanoyloxy]benzoic acid.

Molecular Properties

Compound Name4-(4-acetamidophenyl)-2-[4-(dimethylamino)butanoyloxy]benzoic acid
PubChem CID166769355
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name4-(4-acetamidophenyl)-2-[4-(dimethylamino)butanoyloxy]benzoic acid
SMILESCC(=O)Nc1ccc(-c2ccc(C(=O)O)c(OC(=O)CCCN(C)C)c2)cc1
InChIInChI=1S/C21H24N2O5/c1-14(24)22-17-9-6-15(7-10-17)16-8-11-18(21(26)27)19(13-16)28-20(25)5-4-12-23(2)3/h6-11,13H,4-5,12H2,1-3H3,(H,22,24)(H,26,27)
InChIKeyWKLFPRWRTWMMAX-UHFFFAOYSA-N
XLogP3.26
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-2-[10-(5-acetamido-2-carboxyphenoxy)-10-oxodecanoyl]benzoic acid
CID 101268976
methyl 4-[[2-(4-acetamidophenyl)acetyl]-methylamino]butanoate
CID 39491135
N-(4-phenylphenyl)acetamide
CID 19998
4-amino-2-(3-oxobutanoyloxy)benzoic acid
CID 70599110
N'-(4-acetamidophenyl)-N-[3-(dimethylamino)propyl]propanediamide
CID 108944268
methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate
CID 58615997
N-[3-[3-(dimethylamino)propoxy]-4-iodophenyl]acetamide
CID 67633417
N-[4-(4-fluorophenyl)phenyl]acetamide
CID 9812
4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid
CID 20793514
2-(2-methylpropoxy)-4-phenylbenzoic acid
CID 162369990
2-(4-acetamidophenyl)-N-[3-(dimethylamino)propyl]acetamide
CID 78804891
4-acetamidobenzoic acid;(2S)-1-(dimethylamino)propan-2-ol
CID 76964719

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenyl)-2-[4-(dimethylamino)butanoyloxy]benzoic acid?
The IUPAC name of 4-(4-acetamidophenyl)-2-[4-(dimethylamino)butanoyloxy]benzoic acid (CID 166769355) is 4-(4-acetamidophenyl)-2-[4-(dimethylamino)butanoyloxy]benzoic acid.
What is the SMILES notation for 4-(4-acetamidophenyl)-2-[4-(dimethylamino)butanoyloxy]benzoic acid?
The canonical SMILES for 4-(4-acetamidophenyl)-2-[4-(dimethylamino)butanoyloxy]benzoic acid is CC(=O)Nc1ccc(-c2ccc(C(=O)O)c(OC(=O)CCCN(C)C)c2)cc1.
What is the InChIKey of 4-(4-acetamidophenyl)-2-[4-(dimethylamino)butanoyloxy]benzoic acid?
The InChIKey is WKLFPRWRTWMMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14(24)22-17-9-6-15(7-10-17)16-8-11-18(21(26)27)19(13-16)28-20(25)5-4-12-23(2)3/h6-11,13H,4-5,12H2,1-3H3,(H,22,24)(H,26,27).
What are the key properties of 4-(4-acetamidophenyl)-2-[4-(dimethylamino)butanoyloxy]benzoic acid?
4-(4-acetamidophenyl)-2-[4-(dimethylamino)butanoyloxy]benzoic acid has a molecular weight of 384.43 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidophenyl)-2-[4-(dimethylamino)butanoyloxy]benzoic acid is sourced from PubChem (CID 166769355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).