2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride

C22H24Cl2N4O2 — CID 69285029

IUPAC2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2oc(Cc3cc4cc(/C(N)=N/C(C)C)ccc4o3)cc2c1
InChIInChI=1S/C22H22N4O2.2ClH/c1-12(2)26-22(25)14-4-6-20-16(8-14)10-18(28-20)11-17-9-15-7-13(21(23)24)3-5-19(15)27-17;;/h3-10,12H,11H2,1-2H3,(H3,23,24)(H2,25,26);2*1H
InChIKeyCYVHNJDNBUHXFO-UHFFFAOYSA-N
MW447.37 g/mol
LogP5.01
Rot. Bonds5

About 2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride

2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride (PubChem CID 69285029) has the molecular formula C22H24Cl2N4O2 and a molecular weight of 447.37 g/mol. Its IUPAC name is 2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride
PubChem CID69285029
Molecular FormulaC22H24Cl2N4O2
Molecular Weight447.37 g/mol
Exact Mass446.13
IUPAC Name2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2oc(Cc3cc4cc(/C(N)=N/C(C)C)ccc4o3)cc2c1
InChIInChI=1S/C22H22N4O2.2ClH/c1-12(2)26-22(25)14-4-6-20-16(8-14)10-18(28-20)11-17-9-15-7-13(21(23)24)3-5-19(15)27-17;;/h3-10,12H,11H2,1-2H3,(H3,23,24)(H2,25,26);2*1H
InChIKeyCYVHNJDNBUHXFO-UHFFFAOYSA-N
XLogP5.01
TPSA114.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 55.01
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'}

Analyze 2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;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-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride
CID 69285026
2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 23655931
2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 135899486
2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-(6-carbamimidoyl-1-benzofuran-2-yl)propanoic acid;dihydrochloride
CID 139605241
2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)ethyl]-1H-indole-6-carboximidamide;hydrochloride
CID 54601643
ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919516
N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide
CID 11752621
N'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide
CID 86055734
4-amino-3-[[2-amino-5-(N'-propan-2-ylcarbamimidoyl)phenyl]disulfanyl]-N'-propan-2-ylbenzenecarboximidamide
CID 102026983
2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45270220
2-[4-(6-phenoxyhexoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45271048
4-amino-3-[(2-amino-5-carbamimidoylphenyl)disulfanyl]benzenecarboximidamide
CID 102026982

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride?
The IUPAC name of 2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride (CID 69285029) is 2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride.
What is the SMILES notation for 2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride?
The canonical SMILES for 2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2oc(Cc3cc4cc(/C(N)=N/C(C)C)ccc4o3)cc2c1.
What is the InChIKey of 2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride?
The InChIKey is CYVHNJDNBUHXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2.2ClH/c1-12(2)26-22(25)14-4-6-20-16(8-14)10-18(28-20)11-17-9-15-7-13(21(23)24)3-5-19(15)27-17;;/h3-10,12H,11H2,1-2H3,(H3,23,24)(H2,25,26);2*1H.
What are the key properties of 2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride?
2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride has a molecular weight of 447.37 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride is sourced from PubChem (CID 69285029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).