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

C20H21FN4O3 — CID 19106945

IUPACmethyl 3-[3-[4-(4-carbamimidoylphenyl)-2-fluorophenyl]-2-oxoimidazolidin-1-yl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CCC(=O)OC)C3=O)c(F)c2)cc1
InChIInChI=1S/C20H21FN4O3/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)
InChIKeyYUNQEIHIDBSMFK-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.58
Rot. Bonds6

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

methyl 3-[3-[4-(4-carbamimidoylphenyl)-2-fluorophenyl]-2-oxoimidazolidin-1-yl]propanoate (PubChem CID 19106945) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is methyl 3-[3-[4-(4-carbamimidoylphenyl)-2-fluorophenyl]-2-oxoimidazolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(4-carbamimidoylphenyl)-2-fluorophenyl]-2-oxoimidazolidin-1-yl]propanoate
PubChem CID19106945
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Namemethyl 3-[3-[4-(4-carbamimidoylphenyl)-2-fluorophenyl]-2-oxoimidazolidin-1-yl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CCC(=O)OC)C3=O)c(F)c2)cc1
InChIInChI=1S/C20H21FN4O3/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)
InChIKeyYUNQEIHIDBSMFK-UHFFFAOYSA-N
XLogP2.58
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(4-carbamimidoylphenyl)-2-fluorophenyl]-2-oxoimidazolidin-1-yl]propanoate?
The IUPAC name of methyl 3-[3-[4-(4-carbamimidoylphenyl)-2-fluorophenyl]-2-oxoimidazolidin-1-yl]propanoate (CID 19106945) is methyl 3-[3-[4-(4-carbamimidoylphenyl)-2-fluorophenyl]-2-oxoimidazolidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[4-(4-carbamimidoylphenyl)-2-fluorophenyl]-2-oxoimidazolidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[4-(4-carbamimidoylphenyl)-2-fluorophenyl]-2-oxoimidazolidin-1-yl]propanoate is [H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CCC(=O)OC)C3=O)c(F)c2)cc1.
What is the InChIKey of methyl 3-[3-[4-(4-carbamimidoylphenyl)-2-fluorophenyl]-2-oxoimidazolidin-1-yl]propanoate?
The InChIKey is YUNQEIHIDBSMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/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-[4-(4-carbamimidoylphenyl)-2-fluorophenyl]-2-oxoimidazolidin-1-yl]propanoate?
methyl 3-[3-[4-(4-carbamimidoylphenyl)-2-fluorophenyl]-2-oxoimidazolidin-1-yl]propanoate has a molecular weight of 384.41 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(4-carbamimidoylphenyl)-2-fluorophenyl]-2-oxoimidazolidin-1-yl]propanoate is sourced from PubChem (CID 19106945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).