[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate

C25H23NO4 — CID 7901769

IUPAC[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
SMILESC[C@H](OC(=O)Cc1coc2ccc3ccccc3c12)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C25H23NO4/c1-17(25(28)26(2)15-18-8-4-3-5-9-18)30-23(27)14-20-16-29-22-13-12-19-10-6-7-11-21(19)24(20)22/h3-13,16-17H,14-15H2,1-2H3/t17-/m0/s1
InChIKeyIBKKCLWJDPUUSY-KRWDZBQOSA-N
MW401.46 g/mol
LogP4.72
Rot. Bonds6

About [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate (PubChem CID 7901769) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate.

Molecular Properties

Compound Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
PubChem CID7901769
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
SMILESC[C@H](OC(=O)Cc1coc2ccc3ccccc3c12)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C25H23NO4/c1-17(25(28)26(2)15-18-8-4-3-5-9-18)30-23(27)14-20-16-29-22-13-12-19-10-6-7-11-21(19)24(20)22/h3-13,16-17H,14-15H2,1-2H3/t17-/m0/s1
InChIKeyIBKKCLWJDPUUSY-KRWDZBQOSA-N
XLogP4.72
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate with MolForge

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Related Compounds

[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737752
2-benzo[e][1]benzofuran-1-yl-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 31240268
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 55420637
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737731
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737744
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 4288026
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525628
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525625
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468162
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737741
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 46645081
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 7901776

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
The IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate (CID 7901769) is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate.
What is the SMILES notation for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
The canonical SMILES for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate is C[C@H](OC(=O)Cc1coc2ccc3ccccc3c12)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
The InChIKey is IBKKCLWJDPUUSY-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23NO4/c1-17(25(28)26(2)15-18-8-4-3-5-9-18)30-23(27)14-20-16-29-22-13-12-19-10-6-7-11-21(19)24(20)22/h3-13,16-17H,14-15H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate has a molecular weight of 401.46 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate is sourced from PubChem (CID 7901769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).