3-[4-[3-(4-carbamimidoyl-3-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid

C19H19FN4O3 — CID 22098572

IUPAC3-[4-[3-(4-carbamimidoyl-3-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCN(c3ccc(CCC(=O)O)cc3)C2=O)cc1F
InChIInChI=1S/C19H19FN4O3/c20-16-11-14(6-7-15(16)18(21)22)24-10-9-23(19(24)27)13-4-1-12(2-5-13)3-8-17(25)26/h1-2,4-7,11H,3,8-10H2,(H3,21,22)(H,25,26)
InChIKeyVMIRMCJXOWQZCH-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.57
Rot. Bonds6

About 3-[4-[3-(4-carbamimidoyl-3-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid

3-[4-[3-(4-carbamimidoyl-3-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid (PubChem CID 22098572) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is 3-[4-[3-(4-carbamimidoyl-3-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-carbamimidoyl-3-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid
PubChem CID22098572
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Name3-[4-[3-(4-carbamimidoyl-3-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCN(c3ccc(CCC(=O)O)cc3)C2=O)cc1F
InChIInChI=1S/C19H19FN4O3/c20-16-11-14(6-7-15(16)18(21)22)24-10-9-23(19(24)27)13-4-1-12(2-5-13)3-8-17(25)26/h1-2,4-7,11H,3,8-10H2,(H3,21,22)(H,25,26)
InChIKeyVMIRMCJXOWQZCH-UHFFFAOYSA-N
XLogP2.57
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-carbamimidoyl-3-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(4-carbamimidoyl-3-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid (CID 22098572) is 3-[4-[3-(4-carbamimidoyl-3-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(4-carbamimidoyl-3-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(4-carbamimidoyl-3-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid is [H]/N=C(\N)c1ccc(N2CCN(c3ccc(CCC(=O)O)cc3)C2=O)cc1F.
What is the InChIKey of 3-[4-[3-(4-carbamimidoyl-3-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid?
The InChIKey is VMIRMCJXOWQZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3/c20-16-11-14(6-7-15(16)18(21)22)24-10-9-23(19(24)27)13-4-1-12(2-5-13)3-8-17(25)26/h1-2,4-7,11H,3,8-10H2,(H3,21,22)(H,25,26).
What are the key properties of 3-[4-[3-(4-carbamimidoyl-3-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid?
3-[4-[3-(4-carbamimidoyl-3-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid has a molecular weight of 370.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-carbamimidoyl-3-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 22098572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).