3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid

C21H22N4O3 — CID 22098734

IUPAC3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2c(C)n(-c3ccc(CCC(=O)O)cc3)c(=O)n2C)cc1
InChIInChI=1S/C21H22N4O3/c1-13-19(15-6-8-16(9-7-15)20(22)23)24(2)21(28)25(13)17-10-3-14(4-11-17)5-12-18(26)27/h3-4,6-11H,5,12H2,1-2H3,(H3,22,23)(H,26,27)
InChIKeyGUDPYXSPJWWYOC-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.45
Rot. Bonds6

About 3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid

3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid (PubChem CID 22098734) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid
PubChem CID22098734
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2c(C)n(-c3ccc(CCC(=O)O)cc3)c(=O)n2C)cc1
InChIInChI=1S/C21H22N4O3/c1-13-19(15-6-8-16(9-7-15)20(22)23)24(2)21(28)25(13)17-10-3-14(4-11-17)5-12-18(26)27/h3-4,6-11H,5,12H2,1-2H3,(H3,22,23)(H,26,27)
InChIKeyGUDPYXSPJWWYOC-UHFFFAOYSA-N
XLogP2.45
TPSA114.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-(4-carbamimidoylphenyl)-2-methyl-5-oxopyrazol-1-yl]phenyl]propanoic acid
CID 19376608
3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid
CID 22098424
3-[4-[1-(4-carbamimidoylphenyl)-3-phenyl-2-sulfanylideneimidazol-4-yl]phenyl]propanoic acid
CID 54296148
3-[4-[5-(4-carbamimidoylphenyl)-1-oxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoic acid
CID 10384655
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate
CID 54127160
ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate
CID 22098536
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
methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate
CID 22098508
3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid
CID 22098882
methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride
CID 19032615
3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride
CID 160953313

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid (CID 22098734) is 3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid is [H]/N=C(\N)c1ccc(-c2c(C)n(-c3ccc(CCC(=O)O)cc3)c(=O)n2C)cc1.
What is the InChIKey of 3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid?
The InChIKey is GUDPYXSPJWWYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-19(15-6-8-16(9-7-15)20(22)23)24(2)21(28)25(13)17-10-3-14(4-11-17)5-12-18(26)27/h3-4,6-11H,5,12H2,1-2H3,(H3,22,23)(H,26,27).
What are the key properties of 3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid?
3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 22098734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).