[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

C21H20ClN3O5 — CID 46517207

IUPAC[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESCC(OC(=O)c1cccc(CN2C(=O)CNC2=O)c1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C21H20ClN3O5/c1-13(19(27)23-10-16-6-2-3-8-17(16)22)30-20(28)15-7-4-5-14(9-15)12-25-18(26)11-24-21(25)29/h2-9,13H,10-12H2,1H3,(H,23,27)(H,24,29)
InChIKeyLNWCOCROSKUYSG-UHFFFAOYSA-N
MW429.86 g/mol
LogP2.25
Rot. Bonds7

About [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 46517207) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
PubChem CID46517207
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESCC(OC(=O)c1cccc(CN2C(=O)CNC2=O)c1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C21H20ClN3O5/c1-13(19(27)23-10-16-6-2-3-8-17(16)22)30-20(28)15-7-4-5-14(9-15)12-25-18(26)11-24-21(25)29/h2-9,13H,10-12H2,1H3,(H,23,27)(H,24,29)
InChIKeyLNWCOCROSKUYSG-UHFFFAOYSA-N
XLogP2.25
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate
CID 46618829
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 40726871
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101172
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate
CID 55417735
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 55416590
[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 46819327
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 46630031
(2R)-2-[[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]amino]propanoic acid
CID 119370008
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383453
[2-(2-benzylanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 33068963
N-[(1S)-1-(2-chlorophenyl)ethyl]-4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzamide
CID 41048405
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 8972668

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 46517207) is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The canonical SMILES for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is CC(OC(=O)c1cccc(CN2C(=O)CNC2=O)c1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The InChIKey is LNWCOCROSKUYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5/c1-13(19(27)23-10-16-6-2-3-8-17(16)22)30-20(28)15-7-4-5-14(9-15)12-25-18(26)11-24-21(25)29/h2-9,13H,10-12H2,1H3,(H,23,27)(H,24,29).
What are the key properties of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 429.86 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 46517207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).