2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride

C23H26Cl2N4O2 — CID 69285026

IUPAC2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2cc(CCc3cc4ccc(/C(N)=N/C(C)C)cc4o3)oc2c1
InChIInChI=1S/C23H24N4O2.2ClH/c1-13(2)27-23(26)17-6-4-15-10-19(29-21(15)12-17)8-7-18-9-14-3-5-16(22(24)25)11-20(14)28-18;;/h3-6,9-13H,7-8H2,1-2H3,(H3,24,25)(H2,26,27);2*1H
InChIKeyHJFKRZYBLKYYRL-UHFFFAOYSA-N
MW461.39 g/mol
LogP5.21
Rot. Bonds6

About 2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride

2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride (PubChem CID 69285026) has the molecular formula C23H26Cl2N4O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride
PubChem CID69285026
Molecular FormulaC23H26Cl2N4O2
Molecular Weight461.39 g/mol
Exact Mass460.14
IUPAC Name2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2cc(CCc3cc4ccc(/C(N)=N/C(C)C)cc4o3)oc2c1
InChIInChI=1S/C23H24N4O2.2ClH/c1-13(2)27-23(26)17-6-4-15-10-19(29-21(15)12-17)8-7-18-9-14-3-5-16(22(24)25)11-20(14)28-18;;/h3-6,9-13H,7-8H2,1-2H3,(H3,24,25)(H2,26,27);2*1H
InChIKeyHJFKRZYBLKYYRL-UHFFFAOYSA-N
XLogP5.21
TPSA114.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.39
LogP ≤ 55.21
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'}

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Related Compounds

2-[[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]methyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 69285029
2-[10-(5-carbamimidoyl-1-benzofuran-2-yl)decyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 23655931
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 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919452
N'-hydroxy-2-[2-[5-(N'-hydroxycarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide
CID 86055734
methyl 2-[2-(6-methoxycarbonyl-1-benzofuran-2-yl)ethyl]-1-benzofuran-6-carboxylate
CID 23655159
6-propan-2-ylnaphthalene-2-carboximidamide
CID 138525860
4-amino-3-[[2-amino-5-(N'-propan-2-ylcarbamimidoyl)phenyl]disulfanyl]-N'-propan-2-ylbenzenecarboximidamide
CID 102026983
2-[4-[4-(4-carbamimidoylphenoxy)butoxy]phenyl]-1-benzofuran-6-carboximidamide
CID 11385195
4-methoxy-N'-propan-2-ylbenzenecarboximidamide
CID 62048818
2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 45263195

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride?
The IUPAC name of 2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride (CID 69285026) is 2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride.
What is the SMILES notation for 2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride?
The canonical SMILES for 2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2cc(CCc3cc4ccc(/C(N)=N/C(C)C)cc4o3)oc2c1.
What is the InChIKey of 2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride?
The InChIKey is HJFKRZYBLKYYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2.2ClH/c1-13(2)27-23(26)17-6-4-15-10-19(29-21(15)12-17)8-7-18-9-14-3-5-16(22(24)25)11-20(14)28-18;;/h3-6,9-13H,7-8H2,1-2H3,(H3,24,25)(H2,26,27);2*1H.
What are the key properties of 2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride?
2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride has a molecular weight of 461.39 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-6-carboximidamide;dihydrochloride is sourced from PubChem (CID 69285026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).