methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride

C21H25ClN4O3 — CID 139631324

IUPACmethyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N2CC(C)N(c3ccc(CCC(=O)OC)cc3)C2=O)cc1
InChIInChI=1S/C21H24N4O3.ClH/c1-14-13-24(17-10-6-16(7-11-17)20(22)23)21(27)25(14)18-8-3-15(4-9-18)5-12-19(26)28-2;/h3-4,6-11,14H,5,12-13H2,1-2H3,(H3,22,23);1H
InChIKeyJAIFJHZDIUNYCG-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.33
Rot. Bonds6

About methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride

methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride (PubChem CID 139631324) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
PubChem CID139631324
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Namemethyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N2CC(C)N(c3ccc(CCC(=O)OC)cc3)C2=O)cc1
InChIInChI=1S/C21H24N4O3.ClH/c1-14-13-24(17-10-6-16(7-11-17)20(22)23)21(27)25(14)18-8-3-15(4-9-18)5-12-19(26)28-2;/h3-4,6-11,14H,5,12-13H2,1-2H3,(H3,22,23);1H
InChIKeyJAIFJHZDIUNYCG-UHFFFAOYSA-N
XLogP3.33
TPSA99.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.33
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-[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-[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-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate
CID 57267910
methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2-phenyl-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride
CID 18990895
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
propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 70043149
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
CID 22098732

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride (CID 139631324) is methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N2CC(C)N(c3ccc(CCC(=O)OC)cc3)C2=O)cc1.
What is the InChIKey of methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride?
The InChIKey is JAIFJHZDIUNYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3.ClH/c1-14-13-24(17-10-6-16(7-11-17)20(22)23)21(27)25(14)18-8-3-15(4-9-18)5-12-19(26)28-2;/h3-4,6-11,14H,5,12-13H2,1-2H3,(H3,22,23);1H.
What are the key properties of methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride?
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride has a molecular weight of 416.91 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 139631324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).