[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate

C17H16N2O5 — CID 7373054

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O5/c1-18-13-5-3-2-4-12(13)17(21)22-9-16(20)19-11-6-7-14-15(8-11)24-10-23-14/h2-8,18H,9-10H2,1H3,(H,19,20)
InChIKeyUZYUMZUDTKVSQA-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.25
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate (PubChem CID 7373054) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
PubChem CID7373054
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O5/c1-18-13-5-3-2-4-12(13)17(21)22-9-16(20)19-11-6-7-14-15(8-11)24-10-23-14/h2-8,18H,9-10H2,1H3,(H,19,20)
InChIKeyUZYUMZUDTKVSQA-UHFFFAOYSA-N
XLogP2.25
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7372998
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 31187385
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7953752
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542848
[2-(4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542886
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 2613689
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7671109
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
CID 2415194
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 16505050
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542838
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2364063

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate (CID 7373054) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate?
The InChIKey is UZYUMZUDTKVSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-18-13-5-3-2-4-12(13)17(21)22-9-16(20)19-11-6-7-14-15(8-11)24-10-23-14/h2-8,18H,9-10H2,1H3,(H,19,20).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate has a molecular weight of 328.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate is sourced from PubChem (CID 7373054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).