2-[3-(5-carbamimidoyl-1-benzofuran-2-yl)propyl]-1-benzofuran-5-carboximidamide

C21H20N4O2 — CID 11187537

IUPAC2-[3-(5-carbamimidoyl-1-benzofuran-2-yl)propyl]-1-benzofuran-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2oc(CCCc3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1
InChIInChI=1S/C21H20N4O2/c22-20(23)12-4-6-18-14(8-12)10-16(26-18)2-1-3-17-11-15-9-13(21(24)25)5-7-19(15)27-17/h4-11H,1-3H2,(H3,22,23)(H3,24,25)
InChIKeyCKJSCALCKBEFRW-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.92
Rot. Bonds6

About 2-[3-(5-carbamimidoyl-1-benzofuran-2-yl)propyl]-1-benzofuran-5-carboximidamide

2-[3-(5-carbamimidoyl-1-benzofuran-2-yl)propyl]-1-benzofuran-5-carboximidamide (PubChem CID 11187537) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[3-(5-carbamimidoyl-1-benzofuran-2-yl)propyl]-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound Name2-[3-(5-carbamimidoyl-1-benzofuran-2-yl)propyl]-1-benzofuran-5-carboximidamide
PubChem CID11187537
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-[3-(5-carbamimidoyl-1-benzofuran-2-yl)propyl]-1-benzofuran-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2oc(CCCc3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1
InChIInChI=1S/C21H20N4O2/c22-20(23)12-4-6-18-14(8-12)10-16(26-18)2-1-3-17-11-15-9-13(21(24)25)5-7-19(15)27-17/h4-11H,1-3H2,(H3,22,23)(H3,24,25)
InChIKeyCKJSCALCKBEFRW-UHFFFAOYSA-N
XLogP3.92
TPSA126.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.92
H-Bond Donors ≤ 54
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

1,2-Di(5-amidino-2-benzofuranyl)ethane
CID 47978
2-(4-Amidinophenyl)-1-benzofuran-5-carboxamidine
CID 147287
2-[(5-Carbamimidoyl-1-benzofuran-2-yl)methyl]-1-benzofuran-5-carboximidamide
CID 439108
2-[4-(5-Carbamimidoylbenzofuran-2-yl)butyl]benzofuran-5-carboxamidine
CID 9969646
2,2'-(1,6-Hexanediyl)bis[5-benzofurancarboximidamide]
CID 10272465
2-[5-(5-Carbamimidoylbenzofuran-2-yl)pentyl]benzofuran-5-carboxamidine
CID 11153457
2-[4-(6-Carbamimidoyl-1-benzofuran-2-yl)butyl]-1-benzofuran-6-carboximidamide
CID 11222577
2-[(4-Carbamimidoylbenzofuran-2-yl)methyl]benzofuran-4-carboxamidine
CID 11244461
N-isopropyl-2-[3-(N-isopropylcarbamimidoyl)phenyl]benzofuran-5-carboxamidine
CID 11268462
N'-propan-2-yl-2-[3-[6-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]propyl]-1-benzofuran-6-carboximidamide
CID 11282219
2-[2-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-benzofuran-2-yl]propyl]-1-benzofuran-5-yl]-4,5-dihydro-1H-imidazole
CID 11384386
2-(4-Carbamimidoylphenyl)-7-methoxy-1-benzofuran-5-carboximidamide
CID 11392673

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-carbamimidoyl-1-benzofuran-2-yl)propyl]-1-benzofuran-5-carboximidamide?
The IUPAC name of 2-[3-(5-carbamimidoyl-1-benzofuran-2-yl)propyl]-1-benzofuran-5-carboximidamide (CID 11187537) is 2-[3-(5-carbamimidoyl-1-benzofuran-2-yl)propyl]-1-benzofuran-5-carboximidamide.
What is the SMILES notation for 2-[3-(5-carbamimidoyl-1-benzofuran-2-yl)propyl]-1-benzofuran-5-carboximidamide?
The canonical SMILES for 2-[3-(5-carbamimidoyl-1-benzofuran-2-yl)propyl]-1-benzofuran-5-carboximidamide is [H]/N=C(\N)c1ccc2oc(CCCc3cc4cc(/C(N)=N/[H])ccc4o3)cc2c1.
What is the InChIKey of 2-[3-(5-carbamimidoyl-1-benzofuran-2-yl)propyl]-1-benzofuran-5-carboximidamide?
The InChIKey is CKJSCALCKBEFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c22-20(23)12-4-6-18-14(8-12)10-16(26-18)2-1-3-17-11-15-9-13(21(24)25)5-7-19(15)27-17/h4-11H,1-3H2,(H3,22,23)(H3,24,25).
What are the key properties of 2-[3-(5-carbamimidoyl-1-benzofuran-2-yl)propyl]-1-benzofuran-5-carboximidamide?
2-[3-(5-carbamimidoyl-1-benzofuran-2-yl)propyl]-1-benzofuran-5-carboximidamide has a molecular weight of 360.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-carbamimidoyl-1-benzofuran-2-yl)propyl]-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 11187537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).