methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate

C27H26N4O3 — CID 22098508

IUPACmethyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3c(C)n(CCC(=O)OC)c(=O)n3-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H26N4O3/c1-18-25(21-12-8-19(9-13-21)20-10-14-22(15-11-20)26(28)29)31(23-6-4-3-5-7-23)27(33)30(18)17-16-24(32)34-2/h3-15H,16-17H2,1-2H3,(H3,28,29)
InChIKeyWBIMEAIDRRXPOK-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.13
Rot. Bonds7

About methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate

methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate (PubChem CID 22098508) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate
PubChem CID22098508
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Namemethyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3c(C)n(CCC(=O)OC)c(=O)n3-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H26N4O3/c1-18-25(21-12-8-19(9-13-21)20-10-14-22(15-11-20)26(28)29)31(23-6-4-3-5-7-23)27(33)30(18)17-16-24(32)34-2/h3-15H,16-17H2,1-2H3,(H3,28,29)
InChIKeyWBIMEAIDRRXPOK-UHFFFAOYSA-N
XLogP4.13
TPSA103.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid
CID 22098734
3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]propanoic acid
CID 22098262
ethane;4-phenylbenzenecarboximidamide
CID 91221015
methyl 3-[3-(4-carbamimidoylphenyl)-2-oxo-5-piperidin-1-ylimidazol-1-yl]propanoate;hydrochloride
CID 67628975
methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride
CID 19032615
methyl 3-[3-[2-bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate
CID 22098843
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate
CID 54127160
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-phenylpyrrolidin-3-yl]acetate
CID 22863880
5-[[4-[(4-carbamimidoylphenyl)carbamoyl]-5-methyl-1,2-diphenylpyrrol-3-yl]amino]-5-oxopentanoic acid
CID 11555467
methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2-phenyl-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride
CID 18990895
methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate
CID 19376405

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate (CID 22098508) is methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate is [H]/N=C(\N)c1ccc(-c2ccc(-c3c(C)n(CCC(=O)OC)c(=O)n3-c3ccccc3)cc2)cc1.
What is the InChIKey of methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate?
The InChIKey is WBIMEAIDRRXPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-18-25(21-12-8-19(9-13-21)20-10-14-22(15-11-20)26(28)29)31(23-6-4-3-5-7-23)27(33)30(18)17-16-24(32)34-2/h3-15H,16-17H2,1-2H3,(H3,28,29).
What are the key properties of methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate?
methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate has a molecular weight of 454.53 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate is sourced from PubChem (CID 22098508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).