[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

C23H24N2O5 — CID 55379698

IUPAC[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCC(OC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C23H24N2O5/c1-16(22(28)24(2)14-17-6-4-3-5-7-17)30-23(29)19-10-8-18(9-11-19)15-25-20(26)12-13-21(25)27/h3-11,16H,12-15H2,1-2H3
InChIKeyMFEHMFVQBHBLCH-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.54
Rot. Bonds7

About [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 55379698) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
PubChem CID55379698
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCC(OC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C23H24N2O5/c1-16(22(28)24(2)14-17-6-4-3-5-7-17)30-23(29)19-10-8-18(9-11-19)15-25-20(26)12-13-21(25)27/h3-11,16H,12-15H2,1-2H3
InChIKeyMFEHMFVQBHBLCH-UHFFFAOYSA-N
XLogP2.54
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42898779
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 43012211
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 46789221
N-benzyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 30100120
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(cyclopropanecarbonylamino)benzoate
CID 46792773
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 55404186
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132504
(1-morpholin-4-yl-1-oxopropan-2-yl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 46819386
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170411
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 2123017
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 8601021
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 42985128

Frequently Asked Questions

What is the IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (CID 55379698) is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is CC(OC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is MFEHMFVQBHBLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-16(22(28)24(2)14-17-6-4-3-5-7-17)30-23(29)19-10-8-18(9-11-19)15-25-20(26)12-13-21(25)27/h3-11,16H,12-15H2,1-2H3.
What are the key properties of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 408.45 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 55379698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).