ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate

C21H22N4O3 — CID 22098536

IUPACethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(-n2ccn(-c3ccc(CCC(=O)OCC)cc3)c2=O)cc1
InChIInChI=1S/C21H22N4O3/c1-2-28-19(26)12-5-15-3-8-17(9-4-15)24-13-14-25(21(24)27)18-10-6-16(7-11-18)20(22)23/h3-4,6-11,13-14H,2,5,12H2,1H3,(H3,22,23)
InChIKeyGAPFHDVKNAIQLX-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.41
Rot. Bonds7

About ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate

ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate (PubChem CID 22098536) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate
PubChem CID22098536
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Nameethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(-n2ccn(-c3ccc(CCC(=O)OCC)cc3)c2=O)cc1
InChIInChI=1S/C21H22N4O3/c1-2-28-19(26)12-5-15-3-8-17(9-4-15)24-13-14-25(21(24)27)18-10-6-16(7-11-18)20(22)23/h3-4,6-11,13-14H,2,5,12H2,1H3,(H3,22,23)
InChIKeyGAPFHDVKNAIQLX-UHFFFAOYSA-N
XLogP2.41
TPSA103.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.41
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

ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate
CID 54127160
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 70043149
methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride
CID 19032615
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
CID 22098732
2-methylpropyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoate;hydrochloride
CID 22098645
methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate
CID 22098876
2-phenylethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098594
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid
CID 22098734

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate (CID 22098536) is ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate is [H]/N=C(\N)c1ccc(-n2ccn(-c3ccc(CCC(=O)OCC)cc3)c2=O)cc1.
What is the InChIKey of ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate?
The InChIKey is GAPFHDVKNAIQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-28-19(26)12-5-15-3-8-17(9-4-15)24-13-14-25(21(24)27)18-10-6-16(7-11-18)20(22)23/h3-4,6-11,13-14H,2,5,12H2,1H3,(H3,22,23).
What are the key properties of ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate?
ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate has a molecular weight of 378.43 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate is sourced from PubChem (CID 22098536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).