methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate

C20H20N2O6 — CID 113132944

IUPACmethyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN(C(C)=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H20N2O6/c1-13(23)22(16-7-8-17-18(11-16)28-12-27-17)10-9-19(24)21-15-5-3-14(4-6-15)20(25)26-2/h3-8,11H,9-10,12H2,1-2H3,(H,21,24)
InChIKeyZSHJQVCOAKRJPF-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.58
Rot. Bonds6

About methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate

methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate (PubChem CID 113132944) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate
PubChem CID113132944
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Namemethyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN(C(C)=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H20N2O6/c1-13(23)22(16-7-8-17-18(11-16)28-12-27-17)10-9-19(24)21-15-5-3-14(4-6-15)20(25)26-2/h3-8,11H,9-10,12H2,1-2H3,(H,21,24)
InChIKeyZSHJQVCOAKRJPF-UHFFFAOYSA-N
XLogP2.58
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide
CID 113132890
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide
CID 113132915
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide
CID 113132955
3-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113133087
methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131524
methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate
CID 113130750
3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid
CID 82320415
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 113132906
3-(N-acetyl-3,5-dichloroanilino)-N-(1,3-benzodioxol-5-yl)propanamide
CID 113134144
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(2,6-dichlorophenyl)propanamide
CID 113132959
2-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[4-(dimethylamino)phenyl]acetamide
CID 113178353
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(2,4-dichlorophenyl)propanamide
CID 113132956

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate (CID 113132944) is methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCN(C(C)=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate?
The InChIKey is ZSHJQVCOAKRJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-13(23)22(16-7-8-17-18(11-16)28-12-27-17)10-9-19(24)21-15-5-3-14(4-6-15)20(25)26-2/h3-8,11H,9-10,12H2,1-2H3,(H,21,24).
What are the key properties of methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate?
methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate has a molecular weight of 384.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate is sourced from PubChem (CID 113132944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).