2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride

C21H20Cl2N4O4 — CID 139605241

IUPAC2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2oc(C(Cc3cc4ccc(/C(N)=N/[H])cc4o3)C(=O)O)cc2c1
InChIInChI=1S/C21H18N4O4.2ClH/c22-19(23)11-3-4-16-13(5-11)8-18(29-16)15(21(26)27)9-14-6-10-1-2-12(20(24)25)7-17(10)28-14;;/h1-8,15H,9H2,(H3,22,23)(H3,24,25)(H,26,27);2*1H
InChIKeyQOEMAWZLHDKMKZ-UHFFFAOYSA-N
MW463.32 g/mol
LogP4.00
Rot. Bonds6

About 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride

2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride (PubChem CID 139605241) has the molecular formula C21H20Cl2N4O4 and a molecular weight of 463.32 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride
PubChem CID139605241
Molecular FormulaC21H20Cl2N4O4
Molecular Weight463.32 g/mol
Exact Mass462.09
IUPAC Name2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2oc(C(Cc3cc4ccc(/C(N)=N/[H])cc4o3)C(=O)O)cc2c1
InChIInChI=1S/C21H18N4O4.2ClH/c22-19(23)11-3-4-16-13(5-11)8-18(29-16)15(21(26)27)9-14-6-10-1-2-12(20(24)25)7-17(10)28-14;;/h1-8,15H,9H2,(H3,22,23)(H3,24,25)(H,26,27);2*1H
InChIKeyQOEMAWZLHDKMKZ-UHFFFAOYSA-N
XLogP4.00
TPSA163.32 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride 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

2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(5-carbamimidoyl-1H-indol-2-yl)propanoic acid
CID 139605230
2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70072969
2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 23655931
2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride
CID 54601643
2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 69285029
2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride
CID 69285026
ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919452
ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919516
2-(6-carbamimidoylnaphthalen-2-yl)hexanoic acid
CID 172759822
2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide
CID 54604549
2-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 140981325
2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 10573937

Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride?
The IUPAC name of 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride (CID 139605241) is 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride.
What is the SMILES notation for 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride?
The canonical SMILES for 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2oc(C(Cc3cc4ccc(/C(N)=N/[H])cc4o3)C(=O)O)cc2c1.
What is the InChIKey of 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride?
The InChIKey is QOEMAWZLHDKMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4.2ClH/c22-19(23)11-3-4-16-13(5-11)8-18(29-16)15(21(26)27)9-14-6-10-1-2-12(20(24)25)7-17(10)28-14;;/h1-8,15H,9H2,(H3,22,23)(H3,24,25)(H,26,27);2*1H.
What are the key properties of 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride?
2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride has a molecular weight of 463.32 g/mol, XLogP of 4.00, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride is sourced from PubChem (CID 139605241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).