methyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate

C22H24N4O3 — CID 57267910

IUPACmethyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(N2C/C(=N\C)C(c3ccc(CCC(=O)OC)cc3)C2=O)cc1
InChIInChI=1S/C22H24N4O3/c1-25-18-13-26(17-10-8-16(9-11-17)21(23)24)22(28)20(18)15-6-3-14(4-7-15)5-12-19(27)29-2/h3-4,6-11,20H,5,12-13H2,1-2H3,(H3,23,24)/b25-18+
InChIKeyQGPQDCYJGHZUSG-XIEYBQDHSA-N
MW392.46 g/mol
LogP2.28
Rot. Bonds6

About methyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate

methyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate (PubChem CID 57267910) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate
PubChem CID57267910
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namemethyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(N2C/C(=N\C)C(c3ccc(CCC(=O)OC)cc3)C2=O)cc1
InChIInChI=1S/C22H24N4O3/c1-25-18-13-26(17-10-8-16(9-11-17)21(23)24)22(28)20(18)15-6-3-14(4-7-15)5-12-19(27)29-2/h3-4,6-11,20H,5,12-13H2,1-2H3,(H3,23,24)/b25-18+
InChIKeyQGPQDCYJGHZUSG-XIEYBQDHSA-N
XLogP2.28
TPSA108.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.28
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'}

Analyze methyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[4-[1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoate
CID 57083346
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]phenyl]propanoate
CID 18991091
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-2-oxoimidazolidin-4-yl]phenyl]propanoate
CID 19032637
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 139631324
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]-3-methoxyphenyl]propanoate
CID 22098543
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate
CID 54127160
methyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride
CID 18991098
propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 70043149

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate (CID 57267910) is methyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate is [H]/N=C(\N)c1ccc(N2C/C(=N\C)C(c3ccc(CCC(=O)OC)cc3)C2=O)cc1.
What is the InChIKey of methyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate?
The InChIKey is QGPQDCYJGHZUSG-XIEYBQDHSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-25-18-13-26(17-10-8-16(9-11-17)21(23)24)22(28)20(18)15-6-3-14(4-7-15)5-12-19(27)29-2/h3-4,6-11,20H,5,12-13H2,1-2H3,(H3,23,24)/b25-18+.
What are the key properties of methyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate?
methyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate has a molecular weight of 392.46 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate is sourced from PubChem (CID 57267910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).