methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate

C21H24N4O4 — CID 22098543

IUPACmethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCN(c3ccc(CCC(=O)OC)cc3OC)C2=O)cc1
InChIInChI=1S/C21H24N4O4/c1-28-18-13-14(4-10-19(26)29-2)3-9-17(18)25-12-11-24(21(25)27)16-7-5-15(6-8-16)20(22)23/h3,5-9,13H,4,10-12H2,1-2H3,(H3,22,23)
InChIKeyXHXNSHWIRILINZ-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.53
Rot. Bonds7

About methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate

methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate (PubChem CID 22098543) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate
PubChem CID22098543
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Namemethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCN(c3ccc(CCC(=O)OC)cc3OC)C2=O)cc1
InChIInChI=1S/C21H24N4O4/c1-28-18-13-14(4-10-19(26)29-2)3-9-17(18)25-12-11-24(21(25)27)16-7-5-15(6-8-16)20(22)23/h3,5-9,13H,4,10-12H2,1-2H3,(H3,22,23)
InChIKeyXHXNSHWIRILINZ-UHFFFAOYSA-N
XLogP2.53
TPSA108.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.53
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-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-fluorophenyl]propanoate
CID 22098302
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
methyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 22098708
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 70043149
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]phenyl]propanoate
CID 18991091
2-phenylethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098594
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 139631324
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoate
CID 57083346
methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-2-oxoimidazolidin-4-yl]phenyl]propanoate
CID 19032637
methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride
CID 22098614

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate (CID 22098543) is methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate is [H]/N=C(\N)c1ccc(N2CCN(c3ccc(CCC(=O)OC)cc3OC)C2=O)cc1.
What is the InChIKey of methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate?
The InChIKey is XHXNSHWIRILINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-28-18-13-14(4-10-19(26)29-2)3-9-17(18)25-12-11-24(21(25)27)16-7-5-15(6-8-16)20(22)23/h3,5-9,13H,4,10-12H2,1-2H3,(H3,22,23).
What are the key properties of methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate?
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate has a molecular weight of 396.45 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate is sourced from PubChem (CID 22098543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).