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

C12H13ClN2O3 — CID 18919516

IUPACethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2oc(C(=O)OCC)cc2c1
InChIInChI=1S/C12H12N2O3.ClH/c1-2-16-12(15)10-6-8-5-7(11(13)14)3-4-9(8)17-10;/h3-6H,2H2,1H3,(H3,13,14);1H
InChIKeyJTNSCGWSAHTXDL-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.32
Rot. Bonds3

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

ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride (PubChem CID 18919516) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
PubChem CID18919516
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Nameethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2oc(C(=O)OCC)cc2c1
InChIInChI=1S/C12H12N2O3.ClH/c1-2-16-12(15)10-6-8-5-7(11(13)14)3-4-9(8)17-10;/h3-6H,2H2,1H3,(H3,13,14);1H
InChIKeyJTNSCGWSAHTXDL-UHFFFAOYSA-N
XLogP2.32
TPSA89.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.32
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'}

Analyze ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919452
[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate
CID 67671771
2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 23655931
ethyl 5-acetamido-1-benzofuran-2-carboxylate
CID 155578691
methyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate
CID 10642582
(6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate
CID 177371476
ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate
CID 58572810
2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 10573937
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
(6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate
CID 177371478
3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 100992789
ethyl 6-[[5-(C-ethoxycarbonimidoyl)-1-benzofuran-2-carbonyl]amino]hexanoate
CID 10595571

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride (CID 18919516) is ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride is Cl.[H]/N=C(\N)c1ccc2oc(C(=O)OCC)cc2c1.
What is the InChIKey of ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride?
The InChIKey is JTNSCGWSAHTXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3.ClH/c1-2-16-12(15)10-6-8-5-7(11(13)14)3-4-9(8)17-10;/h3-6H,2H2,1H3,(H3,13,14);1H.
What are the key properties of ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride?
ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride has a molecular weight of 268.70 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride is sourced from PubChem (CID 18919516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).