3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid

C19H18N4O3 — CID 22098424

IUPAC3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-n2cc(-c3ccc(CCC(=O)O)cc3)[nH]c2=O)cc1
InChIInChI=1S/C19H18N4O3/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/h1-2,4-9,11H,3,10H2,(H3,20,21)(H,22,26)(H,24,25)
InChIKeyMBDYNNGTFPFDFD-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.13
Rot. Bonds6

About 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid

3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid (PubChem CID 22098424) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid
PubChem CID22098424
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-n2cc(-c3ccc(CCC(=O)O)cc3)[nH]c2=O)cc1
InChIInChI=1S/C19H18N4O3/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/h1-2,4-9,11H,3,10H2,(H3,20,21)(H,22,26)(H,24,25)
InChIKeyMBDYNNGTFPFDFD-UHFFFAOYSA-N
XLogP2.13
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
CID 22098732
3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid
CID 54296148
methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate
CID 22098876
3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid
CID 22098734
3-[4-[3-(4-carbamimidoylphenyl)-2-methyl-5-oxopyrazol-1-yl]phenyl]propanoic acid
CID 19376608
3-[4-[5-(4-carbamimidoylphenyl)-1-oxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoic acid
CID 10384655
3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid
CID 22098882
3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid
CID 18990961
3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride
CID 18990985
3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid
CID 19376756
ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate
CID 22098536
4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
CID 54094815

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid (CID 22098424) is 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid is [H]/N=C(\N)c1ccc(-n2cc(-c3ccc(CCC(=O)O)cc3)[nH]c2=O)cc1.
What is the InChIKey of 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid?
The InChIKey is MBDYNNGTFPFDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/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/h1-2,4-9,11H,3,10H2,(H3,20,21)(H,22,26)(H,24,25).
What are the key properties of 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid?
3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid has a molecular weight of 350.38 g/mol, XLogP of 2.13, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 22098424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).