2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide

C19H16N6O — CID 5477931

IUPAC2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2oc(/C=C/c3nc4ccc(/C(N)=N/[H])cc4[nH]3)cc2c1
InChIInChI=1S/C19H16N6O/c20-18(21)10-2-5-16-12(7-10)8-13(26-16)3-6-17-24-14-4-1-11(19(22)23)9-15(14)25-17/h1-9H,(H3,20,21)(H3,22,23)(H,24,25)/b6-3+
InChIKeyOOKWWPFCCCMWIS-ZZXKWVIFSA-N
MW344.38 g/mol
LogP3.05
Rot. Bonds4

About 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide

2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 5477931) has the molecular formula C19H16N6O and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide
PubChem CID5477931
Molecular FormulaC19H16N6O
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2oc(/C=C/c3nc4ccc(/C(N)=N/[H])cc4[nH]3)cc2c1
InChIInChI=1S/C19H16N6O/c20-18(21)10-2-5-16-12(7-10)8-13(26-16)3-6-17-24-14-4-1-11(19(22)23)9-15(14)25-17/h1-9H,(H3,20,21)(H3,22,23)(H,24,25)/b6-3+
InChIKeyOOKWWPFCCCMWIS-ZZXKWVIFSA-N
XLogP3.05
TPSA141.56 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.05
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide (CID 5477931) is 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2oc(/C=C/c3nc4ccc(/C(N)=N/[H])cc4[nH]3)cc2c1.
What is the InChIKey of 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is OOKWWPFCCCMWIS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H16N6O/c20-18(21)10-2-5-16-12(7-10)8-13(26-16)3-6-17-24-14-4-1-11(19(22)23)9-15(14)25-17/h1-9H,(H3,20,21)(H3,22,23)(H,24,25)/b6-3+.
What are the key properties of 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide?
2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 344.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 5477931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).