methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate

C18H18N2O5 — CID 109041308

IUPACmethyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCNc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O5/c1-23-18(22)13-4-2-3-5-14(13)20-17(21)8-9-19-12-6-7-15-16(10-12)25-11-24-15/h2-7,10,19H,8-9,11H2,1H3,(H,20,21)
InChIKeyRYVIPOXNKKGJGX-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.64
Rot. Bonds6

About methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate

methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate (PubChem CID 109041308) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
PubChem CID109041308
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namemethyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCNc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O5/c1-23-18(22)13-4-2-3-5-14(13)20-17(21)8-9-19-12-6-7-15-16(10-12)25-11-24-15/h2-7,10,19H,8-9,11H2,1H3,(H,20,21)
InChIKeyRYVIPOXNKKGJGX-UHFFFAOYSA-N
XLogP2.64
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.64
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

3-(1,3-benzodioxol-5-ylamino)-N-(2-propan-2-yloxyphenyl)propanamide
CID 109040119
3-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)propanamide
CID 109040338
methyl 2-[[1-(1,3-benzodioxol-5-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108983501
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569
N-(1,3-benzodioxol-5-yl)-3-(2-propan-2-yloxyanilino)propanamide
CID 109040174
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109042295
methyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 109041573
methyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate
CID 109041347
ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate
CID 109035585
methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate
CID 109037899
methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate
CID 109041303
N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042363

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate?
The IUPAC name of methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate (CID 109041308) is methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCNc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate?
The InChIKey is RYVIPOXNKKGJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-23-18(22)13-4-2-3-5-14(13)20-17(21)8-9-19-12-6-7-15-16(10-12)25-11-24-15/h2-7,10,19H,8-9,11H2,1H3,(H,20,21).
What are the key properties of methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate?
methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate has a molecular weight of 342.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate is sourced from PubChem (CID 109041308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).