[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

C23H23NO7 — CID 3954762

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc2oc(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)c(C)c2c1
InChIInChI=1S/C23H23NO7/c1-4-27-16-6-8-18-17(10-16)13(2)21(31-18)23(26)30-14(3)22(25)24-11-15-5-7-19-20(9-15)29-12-28-19/h5-10,14H,4,11-12H2,1-3H3,(H,24,25)
InChIKeyAPGKYVXZYRDKOR-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.73
Rot. Bonds7

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 3954762) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID3954762
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc2oc(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)c(C)c2c1
InChIInChI=1S/C23H23NO7/c1-4-27-16-6-8-18-17(10-16)13(2)21(31-18)23(26)30-14(3)22(25)24-11-15-5-7-19-20(9-15)29-12-28-19/h5-10,14H,4,11-12H2,1-3H3,(H,24,25)
InChIKeyAPGKYVXZYRDKOR-UHFFFAOYSA-N
XLogP3.73
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 4790198
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736698
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 16523862
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736790
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555143
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736736
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292197
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,4-dimethylfuro[3,2-b]pyrrole-5-carboxylate
CID 43817626
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673360
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 975628

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (CID 3954762) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is CCOc1ccc2oc(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)c(C)c2c1.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is APGKYVXZYRDKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7/c1-4-27-16-6-8-18-17(10-16)13(2)21(31-18)23(26)30-14(3)22(25)24-11-15-5-7-19-20(9-15)29-12-28-19/h5-10,14H,4,11-12H2,1-3H3,(H,24,25).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 3954762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).