3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride

C22H24ClN3O4 — CID 18990985

IUPAC3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C2=C(OCC)CN(c3ccc(CCC(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C22H23N3O4.ClH/c1-2-29-18-13-25(17-10-3-14(4-11-17)5-12-19(26)27)22(28)20(18)15-6-8-16(9-7-15)21(23)24;/h3-4,6-11H,2,5,12-13H2,1H3,(H3,23,24)(H,26,27);1H
InChIKeyBPWACUJYEUQMJP-UHFFFAOYSA-N
MW429.90 g/mol
LogP3.20
Rot. Bonds8

About 3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride

3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 18990985) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is 3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride
PubChem CID18990985
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C2=C(OCC)CN(c3ccc(CCC(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C22H23N3O4.ClH/c1-2-29-18-13-25(17-10-3-14(4-11-17)5-12-19(26)27)22(28)20(18)15-6-8-16(9-7-15)21(23)24;/h3-4,6-11H,2,5,12-13H2,1H3,(H3,23,24)(H,26,27);1H
InChIKeyBPWACUJYEUQMJP-UHFFFAOYSA-N
XLogP3.20
TPSA116.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.20
H-Bond Donors ≤ 53
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

4-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]butanoic acid;hydrochloride
CID 18990849
3-[4-[3-(4-acetylpiperazin-1-yl)-1-(4-carbamimidoylphenyl)-5-oxo-2H-pyrrol-4-yl]phenyl]propanoic acid;hydrochloride
CID 18991007
2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid;hydrochloride
CID 18990931
2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfinylacetic acid
CID 18990932
3-[4-[1-(4-carbamimidoylphenyl)-4-methoxy-5,5-dimethyl-2-oxopyrrol-3-yl]phenyl]propanoic acid
CID 18990961
methyl 3-[4-[3-methoxy-1-[4-(N'-methylcarbamimidoyl)phenyl]-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate;hydrochloride
CID 18991098
3-[4-[3-benzyl-1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoic acid;hydrochloride
CID 18991025
methyl 2-[4-[1-(4-carbamimidoylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]sulfanylacetate
CID 67878703
3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid
CID 22098882
3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid
CID 22098424
3-[4-[3-(4-carbamimidoylphenyl)-2-methyl-5-oxopyrazol-1-yl]phenyl]propanoic acid
CID 19376608
3-[4-[5-(4-carbamimidoylphenyl)-1-oxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoic acid
CID 10384655

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride (CID 18990985) is 3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C2=C(OCC)CN(c3ccc(CCC(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is BPWACUJYEUQMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4.ClH/c1-2-29-18-13-25(17-10-3-14(4-11-17)5-12-19(26)27)22(28)20(18)15-6-8-16(9-7-15)21(23)24;/h3-4,6-11H,2,5,12-13H2,1H3,(H3,23,24)(H,26,27);1H.
What are the key properties of 3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride?
3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 429.90 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 18990985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).