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

C19H20N4O3 — CID 22098882

IUPAC3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(c3ccc(CCC(=O)O)cc3)NC2=O)cc1
InChIInChI=1S/C19H20N4O3/c20-18(21)14-6-8-15(9-7-14)23-11-16(22-19(23)26)13-4-1-12(2-5-13)3-10-17(24)25/h1-2,4-9,16H,3,10-11H2,(H3,20,21)(H,22,26)(H,24,25)
InChIKeyIOFPNEBFSXZWGN-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.26
Rot. Bonds6

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

3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid (PubChem CID 22098882) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid
PubChem CID22098882
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(c3ccc(CCC(=O)O)cc3)NC2=O)cc1
InChIInChI=1S/C19H20N4O3/c20-18(21)14-6-8-15(9-7-14)23-11-16(22-19(23)26)13-4-1-12(2-5-13)3-10-17(24)25/h1-2,4-9,16H,3,10-11H2,(H3,20,21)(H,22,26)(H,24,25)
InChIKeyIOFPNEBFSXZWGN-UHFFFAOYSA-N
XLogP2.26
TPSA119.51 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.26
H-Bond Donors ≤ 54
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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Related Compounds

3-[4-[5-(4-carbamimidoylphenyl)-1-oxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoic acid
CID 10384655
3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid
CID 22098424
3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride
CID 18991025
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]phenyl]propanoate
CID 18991091
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoate
CID 57083346
methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-2-oxoimidazolidin-4-yl]phenyl]propanoate
CID 19032637
3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride
CID 18990985
3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride
CID 18991007
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
methyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate
CID 57267910
2-phenylethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098594
3-[4-[3-(4-carbamimidoylphenyl)-2-methyl-5-oxopyrazol-1-yl]phenyl]propanoic acid
CID 19376608

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid (CID 22098882) is 3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid is [H]/N=C(\N)c1ccc(N2CC(c3ccc(CCC(=O)O)cc3)NC2=O)cc1.
What is the InChIKey of 3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid?
The InChIKey is IOFPNEBFSXZWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c20-18(21)14-6-8-15(9-7-14)23-11-16(22-19(23)26)13-4-1-12(2-5-13)3-10-17(24)25/h1-2,4-9,16H,3,10-11H2,(H3,20,21)(H,22,26)(H,24,25).
What are the key properties of 3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid?
3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 22098882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).