dimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate

C21H23NO6 — CID 30839966

IUPACdimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CCOc2ccc(C)cc2C)cc(C(=O)OC)c1
InChIInChI=1S/C21H23NO6/c1-13-5-6-18(14(2)9-13)28-8-7-19(23)22-17-11-15(20(24)26-3)10-16(12-17)21(25)27-4/h5-6,9-12H,7-8H2,1-4H3,(H,22,23)
InChIKeyKGHANBOIQWFONI-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.28
Rot. Bonds7

About dimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate

dimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate (PubChem CID 30839966) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is dimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate
PubChem CID30839966
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Namedimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CCOc2ccc(C)cc2C)cc(C(=O)OC)c1
InChIInChI=1S/C21H23NO6/c1-13-5-6-18(14(2)9-13)28-8-7-19(23)22-17-11-15(20(24)26-3)10-16(12-17)21(25)27-4/h5-6,9-12H,7-8H2,1-4H3,(H,22,23)
InChIKeyKGHANBOIQWFONI-UHFFFAOYSA-N
XLogP3.28
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate 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

methyl 3-[3-(2,5-dimethylphenoxy)propanoylamino]benzoate
CID 26240710
dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 55317889
N-[4-(2-amino-2-oxoethoxy)phenyl]-3-(2,4-dimethylphenoxy)propanamide
CID 39860915
3-(2,4-dimethylphenoxy)-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 39683094
dimethyl 5-[[2-[(2,4-dimethylphenyl)methyl-methylamino]acetyl]amino]benzene-1,3-dicarboxylate
CID 9045702
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
3-(2,4-dimethylphenoxy)-N-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 43546863
N-(5-bromo-2-pyridinyl)-3-(2,4-dimethylphenoxy)propanamide
CID 55756614
3-(2,4-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 39639959
4-[3-(2,4-dimethylphenoxy)propanoylamino]-N-(1,3-thiazol-2-yl)benzamide
CID 55669637
hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate
CID 19177713
(2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid
CID 80750754

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate (CID 30839966) is dimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CCOc2ccc(C)cc2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate?
The InChIKey is KGHANBOIQWFONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-13-5-6-18(14(2)9-13)28-8-7-19(23)22-17-11-15(20(24)26-3)10-16(12-17)21(25)27-4/h5-6,9-12H,7-8H2,1-4H3,(H,22,23).
What are the key properties of dimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(2,4-dimethylphenoxy)propanoylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 30839966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).