3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid

C21H26N2O5 — CID 122044482

IUPAC3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid
SMILESCOc1ccc(NC(=O)CC(C)Nc2cccc(CCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C21H26N2O5/c1-14(22-16-6-4-5-15(12-16)7-10-21(25)26)11-20(24)23-18-9-8-17(27-2)13-19(18)28-3/h4-6,8-9,12-14,22H,7,10-11H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyKKNHLLVTFXAVMJ-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.55
Rot. Bonds10

About 3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid

3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid (PubChem CID 122044482) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid
PubChem CID122044482
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid
SMILESCOc1ccc(NC(=O)CC(C)Nc2cccc(CCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C21H26N2O5/c1-14(22-16-6-4-5-15(12-16)7-10-21(25)26)11-20(24)23-18-9-8-17(27-2)13-19(18)28-3/h4-6,8-9,12-14,22H,7,10-11H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyKKNHLLVTFXAVMJ-UHFFFAOYSA-N
XLogP3.55
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[[4-oxo-4-(2-propan-2-ylanilino)butan-2-yl]amino]phenyl]propanoic acid
CID 122044525
3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid
CID 122044483
N-(2,4-dimethoxyphenyl)-3-(ethylamino)butanamide
CID 60663376
3-[3-(4-methoxybutan-2-ylamino)phenyl]propanoic acid
CID 122044452
N-(2,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)propanamide
CID 26692146
3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044436
(3S)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1309526
N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanamide
CID 110297262
2-[3-[3-(2,5-dimethoxyphenyl)propanoylamino]phenyl]acetic acid
CID 119352036
3-(3-chloroanilino)-N-(2,4-dimethoxyphenyl)propanamide
CID 109038046
N-(2,4-dimethoxyphenyl)-3-(3-phenylpropylamino)propanamide
CID 109030966
N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)propanamide
CID 27844760

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid (CID 122044482) is 3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid is COc1ccc(NC(=O)CC(C)Nc2cccc(CCC(=O)O)c2)c(OC)c1.
What is the InChIKey of 3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid?
The InChIKey is KKNHLLVTFXAVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-14(22-16-6-4-5-15(12-16)7-10-21(25)26)11-20(24)23-18-9-8-17(27-2)13-19(18)28-3/h4-6,8-9,12-14,22H,7,10-11H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid?
3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid has a molecular weight of 386.45 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 122044482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).