methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride

C11H15ClN2O2 — CID 19376397

IUPACmethyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCC(=O)OC)cc1
InChIInChI=1S/C11H14N2O2.ClH/c1-15-10(14)7-4-8-2-5-9(6-3-8)11(12)13;/h2-3,5-6H,4,7H2,1H3,(H3,12,13);1H
InChIKeyGNFUDRKNTMIIDX-UHFFFAOYSA-N
MW242.71 g/mol
LogP1.50
Rot. Bonds4

About methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride

methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride (PubChem CID 19376397) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
PubChem CID19376397
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Namemethyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CCC(=O)OC)cc1
InChIInChI=1S/C11H14N2O2.ClH/c1-15-10(14)7-4-8-2-5-9(6-3-8)11(12)13;/h2-3,5-6H,4,7H2,1H3,(H3,12,13);1H
InChIKeyGNFUDRKNTMIIDX-UHFFFAOYSA-N
XLogP1.50
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride
CID 19032615
methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride
CID 19419798
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
CID 22098732
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 139631324
methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate
CID 19376405
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]phenyl]propanoate
CID 54127160
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoate
CID 57083346
methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate
CID 22098876
methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride
CID 22098622

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride?
The IUPAC name of methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride (CID 19376397) is methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CCC(=O)OC)cc1.
What is the InChIKey of methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride?
The InChIKey is GNFUDRKNTMIIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2.ClH/c1-15-10(14)7-4-8-2-5-9(6-3-8)11(12)13;/h2-3,5-6H,4,7H2,1H3,(H3,12,13);1H.
What are the key properties of methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride?
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride has a molecular weight of 242.71 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 19376397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).