[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate

C24H25NO6 — CID 35990215

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OCC(=O)NCc3ccc4c(c3)OCO4)c2cc1C(C)C
InChIInChI=1S/C24H25NO6/c1-14(2)18-9-19-17(11-28-21(19)6-15(18)3)8-24(27)29-12-23(26)25-10-16-4-5-20-22(7-16)31-13-30-20/h4-7,9,11,14H,8,10,12-13H2,1-3H3,(H,25,26)
InChIKeyBRWNBBCKEFFEPO-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.00
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate (PubChem CID 35990215) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
PubChem CID35990215
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OCC(=O)NCc3ccc4c(c3)OCO4)c2cc1C(C)C
InChIInChI=1S/C24H25NO6/c1-14(2)18-9-19-17(11-28-21(19)6-15(18)3)8-24(27)29-12-23(26)25-10-16-4-5-20-22(7-16)31-13-30-20/h4-7,9,11,14H,8,10,12-13H2,1-3H3,(H,25,26)
InChIKeyBRWNBBCKEFFEPO-UHFFFAOYSA-N
XLogP4.00
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 8712725
N-[(4-methoxyphenyl)methyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 3330142
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
CID 35974381
methyl 2-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]acetate
CID 18159169
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2352522
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568
N-[4-[[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 38128775
N-(2-hydroxyethyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 78783686
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7901991
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate (CID 35990215) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate is Cc1cc2occ(CC(=O)OCC(=O)NCc3ccc4c(c3)OCO4)c2cc1C(C)C.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
The InChIKey is BRWNBBCKEFFEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-14(2)18-9-19-17(11-28-21(19)6-15(18)3)8-24(27)29-12-23(26)25-10-16-4-5-20-22(7-16)31-13-30-20/h4-7,9,11,14H,8,10,12-13H2,1-3H3,(H,25,26).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate has a molecular weight of 423.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 35990215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).