methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate

C21H22N4O2 — CID 19376405

IUPACmethyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2cn(C)c(-c3ccc(CCC(=O)OC)cc3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-25-13-18(15-8-10-16(11-9-15)20(22)23)24-21(25)17-6-3-14(4-7-17)5-12-19(26)27-2/h3-4,6-11,13H,5,12H2,1-2H3,(H3,22,23)
InChIKeyLIOPJDZQFZLCEL-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.14
Rot. Bonds6

About methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate

methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate (PubChem CID 19376405) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate
PubChem CID19376405
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Namemethyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2cn(C)c(-c3ccc(CCC(=O)OC)cc3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-25-13-18(15-8-10-16(11-9-15)20(22)23)24-21(25)17-6-3-14(4-7-17)5-12-19(26)27-2/h3-4,6-11,13H,5,12H2,1-2H3,(H3,22,23)
InChIKeyLIOPJDZQFZLCEL-UHFFFAOYSA-N
XLogP3.14
TPSA93.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
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

methyl 3-[4-[4-[4-(2-aminoethyl)phenyl]-1-methylimidazol-2-yl]phenyl]propanoate
CID 19376526
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride
CID 19419798
methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate
CID 22098876
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
CID 22098732
methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate
CID 67813917
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride
CID 19032615
methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate
CID 67880079
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate
CID 54127160

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate (CID 19376405) is methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate is [H]/N=C(\N)c1ccc(-c2cn(C)c(-c3ccc(CCC(=O)OC)cc3)n2)cc1.
What is the InChIKey of methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate?
The InChIKey is LIOPJDZQFZLCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-25-13-18(15-8-10-16(11-9-15)20(22)23)24-21(25)17-6-3-14(4-7-17)5-12-19(26)27-2/h3-4,6-11,13H,5,12H2,1-2H3,(H3,22,23).
What are the key properties of methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate?
methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate has a molecular weight of 362.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate is sourced from PubChem (CID 19376405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).