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

C21H18N6 — CID 5327049

IUPAC2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)cc2)cc1
InChIInChI=1S/C21H18N6/c22-19(23)14-5-1-12(2-6-14)13-3-7-15(8-4-13)21-26-17-10-9-16(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)
InChIKeyMIMVUHYHAXPADM-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.47
Rot. Bonds4

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

2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 5327049) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
PubChem CID5327049
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)cc2)cc1
InChIInChI=1S/C21H18N6/c22-19(23)14-5-1-12(2-6-14)13-3-7-15(8-4-13)21-26-17-10-9-16(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)
InChIKeyMIMVUHYHAXPADM-UHFFFAOYSA-N
XLogP3.47
TPSA128.42 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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-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-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide
CID 122219176
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-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide
CID 11280567
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)selenophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 146014497
2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-benzimidazole-5-carboximidamide
CID 11709967
2-(5-carbamimidoylthiophen-2-yl)-3H-benzimidazole-5-carboximidamide
CID 137314301
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol
CID 139912797
2-[2-[4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide;trihydrochloride
CID 42631062
N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 147189272

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide (CID 5327049) is 2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc(-c2ccc(-c3nc4ccc(/C(N)=N/[H])cc4[nH]3)cc2)cc1.
What is the InChIKey of 2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is MIMVUHYHAXPADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6/c22-19(23)14-5-1-12(2-6-14)13-3-7-15(8-4-13)21-26-17-10-9-16(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27).
What are the key properties of 2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide?
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 354.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 5327049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).