4-(N-[2-(N-acetyl-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid

C22H26N2O6 — CID 3054589

IUPAC4-(N-[2-(N-acetyl-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid
SMILESCOc1ccc(N(CC(=O)N(CCCC(=O)O)c2ccc(OC)cc2)C(C)=O)cc1
InChIInChI=1S/C22H26N2O6/c1-16(25)24(18-8-12-20(30-3)13-9-18)15-21(26)23(14-4-5-22(27)28)17-6-10-19(29-2)11-7-17/h6-13H,4-5,14-15H2,1-3H3,(H,27,28)
InChIKeyNYNAECCTFKFUIU-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.95
Rot. Bonds10

About 4-(N-[2-(N-acetyl-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid

4-(N-[2-(N-acetyl-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid (PubChem CID 3054589) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-(N-[2-(N-acetyl-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid.

Molecular Properties

Compound Name4-(N-[2-(N-acetyl-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid
PubChem CID3054589
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name4-(N-[2-(N-acetyl-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid
SMILESCOc1ccc(N(CC(=O)N(CCCC(=O)O)c2ccc(OC)cc2)C(C)=O)cc1
InChIInChI=1S/C22H26N2O6/c1-16(25)24(18-8-12-20(30-3)13-9-18)15-21(26)23(14-4-5-22(27)28)17-6-10-19(29-2)11-7-17/h6-13H,4-5,14-15H2,1-3H3,(H,27,28)
InChIKeyNYNAECCTFKFUIU-UHFFFAOYSA-N
XLogP2.95
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methoxy-N-methylsulfonylanilino)butanoic acid
CID 50891341
2-(N-butanoyl-4-methoxyanilino)acetic acid
CID 28765925
3-(N-carbamothioyl-4-methoxyanilino)propanoic acid
CID 119090131
2-(N-acetyl-4-methoxyanilino)-N-propan-2-ylacetamide
CID 113173486
N-[2-(N-acetyl-4-methoxyanilino)ethyl]acetamide
CID 91715659
2-(N-acetyl-4-methoxyanilino)-N-pentylacetamide
CID 113173563
4-[N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-4-methoxyanilino]butanoic acid
CID 3054590
2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 4712243
2-[N-(2,2-dimethylpropanoyl)-4-methoxyanilino]acetic acid
CID 28765944
methyl 2-(N-acetyl-4-acetyloxyanilino)acetate
CID 22630317
3-(4-fluoro-N-[2-(4-methoxyphenoxy)acetyl]anilino)propanamide
CID 17419390
2-[N-acetyl-4-(dimethylamino)anilino]-N-(4-methoxyphenyl)acetamide
CID 113176766

Frequently Asked Questions

What is the IUPAC name of 4-(N-[2-(N-acetyl-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid?
The IUPAC name of 4-(N-[2-(N-acetyl-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid (CID 3054589) is 4-(N-[2-(N-acetyl-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid.
What is the SMILES notation for 4-(N-[2-(N-acetyl-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid?
The canonical SMILES for 4-(N-[2-(N-acetyl-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid is COc1ccc(N(CC(=O)N(CCCC(=O)O)c2ccc(OC)cc2)C(C)=O)cc1.
What is the InChIKey of 4-(N-[2-(N-acetyl-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid?
The InChIKey is NYNAECCTFKFUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-16(25)24(18-8-12-20(30-3)13-9-18)15-21(26)23(14-4-5-22(27)28)17-6-10-19(29-2)11-7-17/h6-13H,4-5,14-15H2,1-3H3,(H,27,28).
What are the key properties of 4-(N-[2-(N-acetyl-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid?
4-(N-[2-(N-acetyl-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid has a molecular weight of 414.46 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[2-(N-acetyl-4-methoxyanilino)acetyl]-4-methoxyanilino)butanoic acid is sourced from PubChem (CID 3054589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).