2-[5-(4-carbamimidoyl-2-methylphenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide

C20H18N6O — CID 53325855

IUPAC2-[5-(4-carbamimidoyl-2-methylphenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)o2)c(C)c1
InChIInChI=1S/C20H18N6O/c1-10-8-11(18(21)22)2-4-13(10)16-6-7-17(27-16)20-25-14-5-3-12(19(23)24)9-15(14)26-20/h2-9H,1H3,(H3,21,22)(H3,23,24)(H,25,26)
InChIKeyMZIXJEWLHNYTIE-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.37
Rot. Bonds4

About 2-[5-(4-carbamimidoyl-2-methylphenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide

2-[5-(4-carbamimidoyl-2-methylphenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 53325855) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-[5-(4-carbamimidoyl-2-methylphenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[5-(4-carbamimidoyl-2-methylphenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID53325855
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Name2-[5-(4-carbamimidoyl-2-methylphenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)o2)c(C)c1
InChIInChI=1S/C20H18N6O/c1-10-8-11(18(21)22)2-4-13(10)16-6-7-17(27-16)20-25-14-5-3-12(19(23)24)9-15(14)26-20/h2-9H,1H3,(H3,21,22)(H3,23,24)(H,25,26)
InChIKeyMZIXJEWLHNYTIE-UHFFFAOYSA-N
XLogP3.37
TPSA141.56 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.37
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'}

Analyze 2-[5-(4-carbamimidoyl-2-methylphenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-carbamimidoyl-2-methylphenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[5-(4-carbamimidoyl-2-methylphenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide (CID 53325855) is 2-[5-(4-carbamimidoyl-2-methylphenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[5-(4-carbamimidoyl-2-methylphenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[5-(4-carbamimidoyl-2-methylphenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc(-c2ccc(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)o2)c(C)c1.
What is the InChIKey of 2-[5-(4-carbamimidoyl-2-methylphenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is MZIXJEWLHNYTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c1-10-8-11(18(21)22)2-4-13(10)16-6-7-17(27-16)20-25-14-5-3-12(19(23)24)9-15(14)26-20/h2-9H,1H3,(H3,21,22)(H3,23,24)(H,25,26).
What are the key properties of 2-[5-(4-carbamimidoyl-2-methylphenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide?
2-[5-(4-carbamimidoyl-2-methylphenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 358.41 g/mol, XLogP of 3.37, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-carbamimidoyl-2-methylphenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 53325855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).