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

C18H16N2O6 — CID 2351941

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-benzamidoacetate
SMILESO=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O6/c21-16(20-13-6-7-14-15(8-13)26-11-25-14)10-24-17(22)9-19-18(23)12-4-2-1-3-5-12/h1-8H,9-11H2,(H,19,23)(H,20,21)
InChIKeyXGZZLHKSJRWSTO-UHFFFAOYSA-N
MW356.33 g/mol
LogP1.33
Rot. Bonds6

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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-benzamidoacetate (PubChem CID 2351941) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-benzamidoacetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-benzamidoacetate
PubChem CID2351941
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-benzamidoacetate
SMILESO=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O6/c21-16(20-13-6-7-14-15(8-13)26-11-25-14)10-24-17(22)9-19-18(23)12-4-2-1-3-5-12/h1-8H,9-11H2,(H,19,23)(H,20,21)
InChIKeyXGZZLHKSJRWSTO-UHFFFAOYSA-N
XLogP1.33
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2H-1,3-benzodioxol-5-yl)benzamide
CID 823562
N-(1,3-benzodioxol-5-yl)-2-(4-formyl-2-methoxyphenoxy)acetamide
CID 2214195
1(3H)-Isobenzofuranone, 3-(1,3-benzodioxol-5-ylamino)-
CID 652596
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 2161567
2-[[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-(1,3-benzodioxol-5-yl)amino]acetic acid
CID 14630801
N-(1,3-benzodioxol-5-yl)-4-propoxybenzamide
CID 2225277
N-1,3-benzodioxol-5-yl-4-butoxybenzamide
CID 2233891
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-benzamidoacetate
CID 2352010
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2376789
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541655
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2555468
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate
CID 2562796

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-benzamidoacetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-benzamidoacetate (CID 2351941) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-benzamidoacetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-benzamidoacetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-benzamidoacetate is O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-benzamidoacetate?
The InChIKey is XGZZLHKSJRWSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c21-16(20-13-6-7-14-15(8-13)26-11-25-14)10-24-17(22)9-19-18(23)12-4-2-1-3-5-12/h1-8H,9-11H2,(H,19,23)(H,20,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-benzamidoacetate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-benzamidoacetate has a molecular weight of 356.33 g/mol, XLogP of 1.33, 6 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-benzamidoacetate is sourced from PubChem (CID 2351941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).