2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)-1H-imidazol-5-yl]-1-benzofuran-5-carboximidamide

C21H16N6O2 — CID 3010580

IUPAC2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)-1H-imidazol-5-yl]-1-benzofuran-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2oc(-c3cnc(-c4cc5cc(/C(N)=N/[H])ccc5o4)[nH]3)cc2c1
InChIInChI=1S/C21H16N6O2/c22-19(23)10-1-3-15-12(5-10)7-17(28-15)14-9-26-21(27-14)18-8-13-6-11(20(24)25)2-4-16(13)29-18/h1-9H,(H3,22,23)(H3,24,25)(H,26,27)
InChIKeyOEBIMDDLKOKDPO-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.80
Rot. Bonds4

About 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)-1H-imidazol-5-yl]-1-benzofuran-5-carboximidamide

2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)-1H-imidazol-5-yl]-1-benzofuran-5-carboximidamide (PubChem CID 3010580) has the molecular formula C21H16N6O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)-1H-imidazol-5-yl]-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound Name2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)-1H-imidazol-5-yl]-1-benzofuran-5-carboximidamide
PubChem CID3010580
Molecular FormulaC21H16N6O2
Molecular Weight384.40 g/mol
Exact Mass384.13
IUPAC Name2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)-1H-imidazol-5-yl]-1-benzofuran-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2oc(-c3cnc(-c4cc5cc(/C(N)=N/[H])ccc5o4)[nH]3)cc2c1
InChIInChI=1S/C21H16N6O2/c22-19(23)10-1-3-15-12(5-10)7-17(28-15)14-9-26-21(27-14)18-8-13-6-11(20(24)25)2-4-16(13)29-18/h1-9H,(H3,22,23)(H3,24,25)(H,26,27)
InChIKeyOEBIMDDLKOKDPO-UHFFFAOYSA-N
XLogP3.80
TPSA154.70 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)-1H-imidazol-5-yl]-1-benzofuran-5-carboximidamide?
The IUPAC name of 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)-1H-imidazol-5-yl]-1-benzofuran-5-carboximidamide (CID 3010580) is 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)-1H-imidazol-5-yl]-1-benzofuran-5-carboximidamide.
What is the SMILES notation for 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)-1H-imidazol-5-yl]-1-benzofuran-5-carboximidamide?
The canonical SMILES for 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)-1H-imidazol-5-yl]-1-benzofuran-5-carboximidamide is [H]/N=C(\N)c1ccc2oc(-c3cnc(-c4cc5cc(/C(N)=N/[H])ccc5o4)[nH]3)cc2c1.
What is the InChIKey of 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)-1H-imidazol-5-yl]-1-benzofuran-5-carboximidamide?
The InChIKey is OEBIMDDLKOKDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2/c22-19(23)10-1-3-15-12(5-10)7-17(28-15)14-9-26-21(27-14)18-8-13-6-11(20(24)25)2-4-16(13)29-18/h1-9H,(H3,22,23)(H3,24,25)(H,26,27).
What are the key properties of 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)-1H-imidazol-5-yl]-1-benzofuran-5-carboximidamide?
2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)-1H-imidazol-5-yl]-1-benzofuran-5-carboximidamide has a molecular weight of 384.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-carbamimidoyl-1-benzofuran-2-yl)-1H-imidazol-5-yl]-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 3010580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).