[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

C21H21NO4 — CID 4537700

IUPAC[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)oc2ccccc12
InChIInChI=1S/C21H21NO4/c1-14-17-11-7-8-12-18(17)26-19(14)21(24)25-15(2)20(23)22(3)13-16-9-5-4-6-10-16/h4-12,15H,13H2,1-3H3
InChIKeyVEZLITRWVQHJDJ-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.95
Rot. Bonds5

About [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 4537700) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID4537700
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)oc2ccccc12
InChIInChI=1S/C21H21NO4/c1-14-17-11-7-8-12-18(17)26-19(14)21(24)25-15(2)20(23)22(3)13-16-9-5-4-6-10-16/h4-12,15H,13H2,1-3H3
InChIKeyVEZLITRWVQHJDJ-UHFFFAOYSA-N
XLogP3.95
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 4537700) is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)oc2ccccc12.
What is the InChIKey of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is VEZLITRWVQHJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14-17-11-7-8-12-18(17)26-19(14)21(24)25-15(2)20(23)22(3)13-16-9-5-4-6-10-16/h4-12,15H,13H2,1-3H3.
What are the key properties of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4537700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).