3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-methylamino]propanoic acid

C16H18FN3O5 — CID 119362736

IUPAC3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CN1C(=O)NC(C)(c2ccc(F)cc2)C1=O
InChIInChI=1S/C16H18FN3O5/c1-16(10-3-5-11(17)6-4-10)14(24)20(15(25)18-16)9-12(21)19(2)8-7-13(22)23/h3-6H,7-9H2,1-2H3,(H,18,25)(H,22,23)
InChIKeySQIRFCAOGRIDQY-UHFFFAOYSA-N
MW351.33 g/mol
LogP0.53
Rot. Bonds6

About 3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-methylamino]propanoic acid

3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-methylamino]propanoic acid (PubChem CID 119362736) has the molecular formula C16H18FN3O5 and a molecular weight of 351.33 g/mol. Its IUPAC name is 3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-methylamino]propanoic acid
PubChem CID119362736
Molecular FormulaC16H18FN3O5
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CN1C(=O)NC(C)(c2ccc(F)cc2)C1=O
InChIInChI=1S/C16H18FN3O5/c1-16(10-3-5-11(17)6-4-10)14(24)20(15(25)18-16)9-12(21)19(2)8-7-13(22)23/h3-6H,7-9H2,1-2H3,(H,18,25)(H,22,23)
InChIKeySQIRFCAOGRIDQY-UHFFFAOYSA-N
XLogP0.53
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluorophenoxy)ethyl]-2-[(4S)-4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 32762583
methyl 3-[methyl-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoate
CID 55883584
N-benzyl-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-propylacetamide
CID 46533735
N-benzyl-N-ethyl-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 18099217
N-butyl-N-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetamide
CID 8625129
2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-piperidin-4-ylacetamide
CID 119444473
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 18099226
N-ethyl-N-(4-fluorophenyl)-2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 78561438
N-methyl-2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-N-(2-methylpropyl)acetamide
CID 134057951
2-[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide
CID 2097186
N-methyl-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-phenylacetamide
CID 2580426
N-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 43011043

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-methylamino]propanoic acid (CID 119362736) is 3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CN1C(=O)NC(C)(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-methylamino]propanoic acid?
The InChIKey is SQIRFCAOGRIDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O5/c1-16(10-3-5-11(17)6-4-10)14(24)20(15(25)18-16)9-12(21)19(2)8-7-13(22)23/h3-6H,7-9H2,1-2H3,(H,18,25)(H,22,23).
What are the key properties of 3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-methylamino]propanoic acid?
3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-methylamino]propanoic acid has a molecular weight of 351.33 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 119362736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).