methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate

C20H20N4O4 — CID 54127160

IUPACmethyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(-n2cc(O)n(-c3ccc(CCC(=O)OC)cc3)c2=O)cc1
InChIInChI=1S/C20H20N4O4/c1-28-18(26)11-4-13-2-7-16(8-3-13)24-17(25)12-23(20(24)27)15-9-5-14(6-10-15)19(21)22/h2-3,5-10,12,25H,4,11H2,1H3,(H3,21,22)
InChIKeyNRTYCRQXWZKLET-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.72
Rot. Bonds6

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

methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate (PubChem CID 54127160) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate
PubChem CID54127160
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Namemethyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(-n2cc(O)n(-c3ccc(CCC(=O)OC)cc3)c2=O)cc1
InChIInChI=1S/C20H20N4O4/c1-28-18(26)11-4-13-2-7-16(8-3-13)24-17(25)12-23(20(24)27)15-9-5-14(6-10-15)19(21)22/h2-3,5-10,12,25H,4,11H2,1H3,(H3,21,22)
InChIKeyNRTYCRQXWZKLET-UHFFFAOYSA-N
XLogP1.72
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
CID 22098732
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-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate
CID 22098876
ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate
CID 22098536
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
methyl 3-[4-[3-[4-(aminomethyl)phenyl]-4-methyl-2-oxoimidazol-1-yl]phenyl]propanoate
CID 22098608
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoate
CID 57083346
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 139631324
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]phenyl]propanoate
CID 18991091
methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-2-oxoimidazolidin-4-yl]phenyl]propanoate
CID 19032637

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate (CID 54127160) is methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate is [H]/N=C(\N)c1ccc(-n2cc(O)n(-c3ccc(CCC(=O)OC)cc3)c2=O)cc1.
What is the InChIKey of methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate?
The InChIKey is NRTYCRQXWZKLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-28-18(26)11-4-13-2-7-16(8-3-13)24-17(25)12-23(20(24)27)15-9-5-14(6-10-15)19(21)22/h2-3,5-10,12,25H,4,11H2,1H3,(H3,21,22).
What are the key properties of methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate?
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate has a molecular weight of 380.40 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate is sourced from PubChem (CID 54127160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).