2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide

C22H20N6O — CID 11280567

IUPAC2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC)c(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)c2)cc1
InChIInChI=1S/C22H20N6O/c1-29-19-9-7-14(12-2-4-13(5-3-12)20(23)24)10-16(19)22-27-17-8-6-15(21(25)26)11-18(17)28-22/h2-11H,1H3,(H3,23,24)(H3,25,26)(H,27,28)
InChIKeyBUTJJJVQJPVYLS-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.47
Rot. Bonds5

About 2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide

2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 11280567) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide
PubChem CID11280567
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC)c(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)c2)cc1
InChIInChI=1S/C22H20N6O/c1-29-19-9-7-14(12-2-4-13(5-3-12)20(23)24)10-16(19)22-27-17-8-6-15(21(25)26)11-18(17)28-22/h2-11H,1H3,(H3,23,24)(H3,25,26)(H,27,28)
InChIKeyBUTJJJVQJPVYLS-UHFFFAOYSA-N
XLogP3.47
TPSA137.65 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.47
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-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide (CID 11280567) is 2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc(-c2ccc(OC)c(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)c2)cc1.
What is the InChIKey of 2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is BUTJJJVQJPVYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-29-19-9-7-14(12-2-4-13(5-3-12)20(23)24)10-16(19)22-27-17-8-6-15(21(25)26)11-18(17)28-22/h2-11H,1H3,(H3,23,24)(H3,25,26)(H,27,28).
What are the key properties of 2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide?
2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 384.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 11280567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).