methyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride

C23H26ClN3O4 — CID 18991098

IUPACmethyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride
SMILESC/N=C(\N)c1ccc(N2CC(OC)=C(c3ccc(CCC(=O)OC)cc3)C2=O)cc1.Cl
InChIInChI=1S/C23H25N3O4.ClH/c1-25-22(24)17-9-11-18(12-10-17)26-14-19(29-2)21(23(26)28)16-7-4-15(5-8-16)6-13-20(27)30-3;/h4-5,7-12H,6,13-14H2,1-3H3,(H2,24,25);1H
InChIKeyUIGUOVDSXPCJAC-UHFFFAOYSA-N
MW443.93 g/mol
LogP2.95
Rot. Bonds7

About methyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride

methyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride (PubChem CID 18991098) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is methyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride
PubChem CID18991098
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Namemethyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride
SMILESC/N=C(\N)c1ccc(N2CC(OC)=C(c3ccc(CCC(=O)OC)cc3)C2=O)cc1.Cl
InChIInChI=1S/C23H25N3O4.ClH/c1-25-22(24)17-9-11-18(12-10-17)26-14-19(29-2)21(23(26)28)16-7-4-15(5-8-16)6-13-20(27)30-3;/h4-5,7-12H,6,13-14H2,1-3H3,(H2,24,25);1H
InChIKeyUIGUOVDSXPCJAC-UHFFFAOYSA-N
XLogP2.95
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 52.95
H-Bond Donors ≤ 51
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

ethyl carbonochloridate;methyl 3-[4-[1-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate
CID 18990854
4-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]butanoic acid;hydrochloride
CID 18990849
methyl 3-[4-[3-methoxy-5-oxo-1-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]-2H-pyrrol-4-yl]phenyl]propanoate;prop-2-enyl carbonochloridate
CID 173333564
methyl 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfanylacetate
CID 67878703
3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride
CID 18990985
methyl 3-[4-[1-(4-carbamimidoylphenyl)-4-methylimino-2-oxopyrrolidin-3-yl]phenyl]propanoate
CID 57267910
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid;hydrochloride
CID 18990931
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
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)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 139631324
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoate
CID 57083346

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride (CID 18991098) is methyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride is C/N=C(\N)c1ccc(N2CC(OC)=C(c3ccc(CCC(=O)OC)cc3)C2=O)cc1.Cl.
What is the InChIKey of methyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride?
The InChIKey is UIGUOVDSXPCJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4.ClH/c1-25-22(24)17-9-11-18(12-10-17)26-14-19(29-2)21(23(26)28)16-7-4-15(5-8-16)6-13-20(27)30-3;/h4-5,7-12H,6,13-14H2,1-3H3,(H2,24,25);1H.
What are the key properties of methyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride?
methyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride has a molecular weight of 443.93 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 18991098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).