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

C20H21BrN4O3 — CID 22098843

IUPACmethyl 3-[3-[2-bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CCC(=O)OC)C3=O)c(Br)c2)cc1
InChIInChI=1S/C20H21BrN4O3/c1-28-18(26)8-9-24-10-11-25(20(24)27)17-7-6-15(12-16(17)21)13-2-4-14(5-3-13)19(22)23/h2-7,12H,8-11H2,1H3,(H3,22,23)
InChIKeyICYVUUJVPLGDPY-UHFFFAOYSA-N
MW445.32 g/mol
LogP3.21
Rot. Bonds6

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

methyl 3-[3-[2-bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate (PubChem CID 22098843) has the molecular formula C20H21BrN4O3 and a molecular weight of 445.32 g/mol. Its IUPAC name is methyl 3-[3-[2-bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate
PubChem CID22098843
Molecular FormulaC20H21BrN4O3
Molecular Weight445.32 g/mol
Exact Mass444.08
IUPAC Namemethyl 3-[3-[2-bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CCC(=O)OC)C3=O)c(Br)c2)cc1
InChIInChI=1S/C20H21BrN4O3/c1-28-18(26)8-9-24-10-11-25(20(24)27)17-7-6-15(12-16(17)21)13-2-4-14(5-3-13)19(22)23/h2-7,12H,8-11H2,1H3,(H3,22,23)
InChIKeyICYVUUJVPLGDPY-UHFFFAOYSA-N
XLogP3.21
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-[4-(4-carbamimidoylphenyl)-2-fluorophenyl]-2-oxoimidazolidin-1-yl]propanoate
CID 19106945
3-[3-[4-(4-Carbamimidoyl-3-fluorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 22098647
Methyl 3-[3-[4-(4-carbamimidoyl-3-fluorophenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate
CID 22098651
Methyl 2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]acetate
CID 15035937
1-(4'-Amidino-4-biphenylyl)-3-(2-carboxy-ethyl)-imidazolidin-2-one
CID 15035939
Methyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate
CID 15035941
Ethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazol-1-yl]propanoate
CID 15035945
Ethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2,5-dioxoimidazolidin-1-yl]propanoate
CID 15035950
Methyl 3-[3-[4-(4-carbamimidoylphenyl)-2-fluorophenyl]-2-oxoimidazolidin-1-yl]propanoate;hydrochloride
CID 19106944
ethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-4H-pyrimidin-1-yl]propanoate
CID 22098248
3-[3-[2-Bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 22098278
Ethyl 3-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazol-1-yl]propanoate;hydrochloride
CID 22098382

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate?
The IUPAC name of methyl 3-[3-[2-bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate (CID 22098843) is methyl 3-[3-[2-bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[2-bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[2-bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate is [H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CCC(=O)OC)C3=O)c(Br)c2)cc1.
What is the InChIKey of methyl 3-[3-[2-bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate?
The InChIKey is ICYVUUJVPLGDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3/c1-28-18(26)8-9-24-10-11-25(20(24)27)17-7-6-15(12-16(17)21)13-2-4-14(5-3-13)19(22)23/h2-7,12H,8-11H2,1H3,(H3,22,23).
What are the key properties of methyl 3-[3-[2-bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate?
methyl 3-[3-[2-bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate has a molecular weight of 445.32 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-bromo-4-(4-carbamimidoylphenyl)phenyl]-2-oxoimidazolidin-1-yl]propanoate is sourced from PubChem (CID 22098843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).