ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate

C19H20N2O5 — CID 109042295

IUPACethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCNc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H20N2O5/c1-2-24-19(23)13-3-5-14(6-4-13)21-18(22)9-10-20-15-7-8-16-17(11-15)26-12-25-16/h3-8,11,20H,2,9-10,12H2,1H3,(H,21,22)
InChIKeyKZIDRDYDHHKKGA-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.03
Rot. Bonds7

About ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate

ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate (PubChem CID 109042295) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
PubChem CID109042295
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Nameethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCNc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H20N2O5/c1-2-24-19(23)13-3-5-14(6-4-13)21-18(22)9-10-20-15-7-8-16-17(11-15)26-12-25-16/h3-8,11,20H,2,9-10,12H2,1H3,(H,21,22)
InChIKeyKZIDRDYDHHKKGA-UHFFFAOYSA-N
XLogP3.03
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide
CID 109034407
ethyl 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]benzoate
CID 113198969
ethyl 4-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 1289277
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204
3-(1,3-benzodioxol-5-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109041927
methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109041308
ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate
CID 109042440
methyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 109041573
ethyl 4-[3-(propylamino)propanoylamino]benzoate
CID 109011620

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate (CID 109042295) is ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCNc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate?
The InChIKey is KZIDRDYDHHKKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-2-24-19(23)13-3-5-14(6-4-13)21-18(22)9-10-20-15-7-8-16-17(11-15)26-12-25-16/h3-8,11,20H,2,9-10,12H2,1H3,(H,21,22).
What are the key properties of ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate?
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate has a molecular weight of 356.38 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate is sourced from PubChem (CID 109042295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).