[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate

C20H20N2O7 — CID 2362163

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H20N2O7/c1-26-15-5-3-14(4-6-15)20(25)22-10-19(24)27-11-18(23)21-9-13-2-7-16-17(8-13)29-12-28-16/h2-8H,9-12H2,1H3,(H,21,23)(H,22,25)
InChIKeyMPWDXZLXUJJEPG-UHFFFAOYSA-N
MW400.39 g/mol
LogP1.01
Rot. Bonds8

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate (PubChem CID 2362163) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
PubChem CID2362163
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H20N2O7/c1-26-15-5-3-14(4-6-15)20(25)22-10-19(24)27-11-18(23)21-9-13-2-7-16-17(8-13)29-12-28-16/h2-8H,9-12H2,1H3,(H,21,23)(H,22,25)
InChIKeyMPWDXZLXUJJEPG-UHFFFAOYSA-N
XLogP1.01
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate (CID 2362163) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate?
The InChIKey is MPWDXZLXUJJEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-26-15-5-3-14(4-6-15)20(25)22-10-19(24)27-11-18(23)21-9-13-2-7-16-17(8-13)29-12-28-16/h2-8H,9-12H2,1H3,(H,21,23)(H,22,25).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate has a molecular weight of 400.39 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 2362163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).