ethyl 5-benzyl-3-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride

C19H19ClN2O3 — CID 67671573

IUPACethyl 5-benzyl-3-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1c(C(=O)OCC)oc2ccc(Cc3ccccc3)cc12
InChIInChI=1S/C19H18N2O3.ClH/c1-2-23-19(22)17-16(18(20)21)14-11-13(8-9-15(14)24-17)10-12-6-4-3-5-7-12;/h3-9,11H,2,10H2,1H3,(H3,20,21);1H
InChIKeyXTHGJFUIZJMSJB-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.91
Rot. Bonds5

About ethyl 5-benzyl-3-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride

ethyl 5-benzyl-3-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride (PubChem CID 67671573) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is ethyl 5-benzyl-3-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-benzyl-3-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
PubChem CID67671573
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Nameethyl 5-benzyl-3-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1c(C(=O)OCC)oc2ccc(Cc3ccccc3)cc12
InChIInChI=1S/C19H18N2O3.ClH/c1-2-23-19(22)17-16(18(20)21)14-11-13(8-9-15(14)24-17)10-12-6-4-3-5-7-12;/h3-9,11H,2,10H2,1H3,(H3,20,21);1H
InChIKeyXTHGJFUIZJMSJB-UHFFFAOYSA-N
XLogP3.91
TPSA89.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.91
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

ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919516
triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate
CID 15812358
ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919452
ethyl 3-methyl-5-(3-phenylpropoxy)-1-benzofuran-2-carboxylate
CID 169244606
ethyl 3-ethyl-5-methyl-1-benzofuran-2-carboxylate
CID 138539367
ethyl 2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19241228
ethyl 3-methoxy-1-benzofuran-2-carboxylate
CID 10922024
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
CID 10162539
ethyl 3-methyl-5-[(2-phenylacetyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 169244624
ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate
CID 87515912
ethyl 4-benzyl-5-methylfuran-2-carboxylate
CID 102582435

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-3-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-benzyl-3-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride (CID 67671573) is ethyl 5-benzyl-3-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-benzyl-3-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-benzyl-3-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride is Cl.[H]/N=C(\N)c1c(C(=O)OCC)oc2ccc(Cc3ccccc3)cc12.
What is the InChIKey of ethyl 5-benzyl-3-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride?
The InChIKey is XTHGJFUIZJMSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3.ClH/c1-2-23-19(22)17-16(18(20)21)14-11-13(8-9-15(14)24-17)10-12-6-4-3-5-7-12;/h3-9,11H,2,10H2,1H3,(H3,20,21);1H.
What are the key properties of ethyl 5-benzyl-3-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride?
ethyl 5-benzyl-3-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride has a molecular weight of 358.83 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-3-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride is sourced from PubChem (CID 67671573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).