2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide

C18H16N8 — CID 122219176

IUPAC2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ncc(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)[nH]2)cc1
InChIInChI=1S/C18H16N8/c19-15(20)9-1-3-10(4-2-9)17-23-8-14(26-17)18-24-12-6-5-11(16(21)22)7-13(12)25-18/h1-8H,(H3,19,20)(H3,21,22)(H,23,26)(H,24,25)
InChIKeyUAFPWQSVZLFDLV-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.19
Rot. Bonds4

About 2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide

2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 122219176) has the molecular formula C18H16N8 and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID122219176
Molecular FormulaC18H16N8
Molecular Weight344.38 g/mol
Exact Mass344.15
IUPAC Name2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ncc(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)[nH]2)cc1
InChIInChI=1S/C18H16N8/c19-15(20)9-1-3-10(4-2-9)17-23-8-14(26-17)18-24-12-6-5-11(16(21)22)7-13(12)25-18/h1-8H,(H3,19,20)(H3,21,22)(H,23,26)(H,24,25)
InChIKeyUAFPWQSVZLFDLV-UHFFFAOYSA-N
XLogP2.19
TPSA157.10 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.38
LogP ≤ 52.19
H-Bond Donors ≤ 56
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

2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186
2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 10227902
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol
CID 139912797
2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 162642784
2-[5-[5-(4-carbamimidoylphenyl)furan-2-yl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
CID 11990527
2-(5-methylpyrazin-2-yl)-3H-benzimidazole-5-carboximidamide
CID 22125515
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)selenophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 146014497
2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide
CID 11280567
2-(5-carbamimidoylthiophen-2-yl)-3H-benzimidazole-5-carboximidamide
CID 137314301
2-(3-methyl-2-pyridinyl)-3H-benzimidazole-5-carboximidamide
CID 153286644
2-(3-methyl-2-pyridinyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 153286643

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide (CID 122219176) is 2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc(-c2ncc(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)[nH]2)cc1.
What is the InChIKey of 2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is UAFPWQSVZLFDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8/c19-15(20)9-1-3-10(4-2-9)17-23-8-14(26-17)18-24-12-6-5-11(16(21)22)7-13(12)25-18/h1-8H,(H3,19,20)(H3,21,22)(H,23,26)(H,24,25).
What are the key properties of 2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 344.38 g/mol, XLogP of 2.19, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 122219176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).