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

C22H20N6 — CID 164622961

IUPAC2-[3-(4-carbamimidoylphenyl)phenyl]-3-methylbenzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2cccc(-c3nc4ccc(/C(N)=N/[H])cc4n3C)c2)cc1
InChIInChI=1S/C22H20N6/c1-28-19-12-16(21(25)26)9-10-18(19)27-22(28)17-4-2-3-15(11-17)13-5-7-14(8-6-13)20(23)24/h2-12H,1H3,(H3,23,24)(H3,25,26)
InChIKeyWGXGUANIAVLJOW-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.48
Rot. Bonds4

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

2-[3-(4-carbamimidoylphenyl)phenyl]-3-methylbenzimidazole-5-carboximidamide (PubChem CID 164622961) has the molecular formula C22H20N6 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[3-(4-carbamimidoylphenyl)phenyl]-3-methylbenzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[3-(4-carbamimidoylphenyl)phenyl]-3-methylbenzimidazole-5-carboximidamide
PubChem CID164622961
Molecular FormulaC22H20N6
Molecular Weight368.44 g/mol
Exact Mass368.17
IUPAC Name2-[3-(4-carbamimidoylphenyl)phenyl]-3-methylbenzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2cccc(-c3nc4ccc(/C(N)=N/[H])cc4n3C)c2)cc1
InChIInChI=1S/C22H20N6/c1-28-19-12-16(21(25)26)9-10-18(19)27-22(28)17-4-2-3-15(11-17)13-5-7-14(8-6-13)20(23)24/h2-12H,1H3,(H3,23,24)(H3,25,26)
InChIKeyWGXGUANIAVLJOW-UHFFFAOYSA-N
XLogP3.48
TPSA117.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.48
H-Bond Donors ≤ 54
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

7-[3-(4-carbamimidoylphenyl)phenyl]naphthalene-2-carboximidamide
CID 164611720
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide
CID 143149128
2-[4-[[6-[[4-[5-(1-aminoethenyl)-1-methylbenzimidazol-2-yl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-1-methylbenzimidazole-5-carboximidamide
CID 162214522
ethane;4-phenylbenzenecarboximidamide
CID 91221015
3-[7-(3-carbamimidoylphenyl)naphthalen-2-yl]benzenecarboximidamide
CID 10338813
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049
benzenecarboximidamide;toluene
CID 158219006
3-(4-chlorophenyl)benzenecarboximidamide
CID 6345111
2-[5-(4-carbamimidoylphenyl)-2-methoxyphenyl]-3H-benzimidazole-5-carboximidamide
CID 11280567
3-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide;dihydrochloride
CID 11153113
4-(3-cyanophenyl)benzenecarboximidamide
CID 6345365
methyl 3-[[2-(4-carbamimidoylphenyl)-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 19921160

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-carbamimidoylphenyl)phenyl]-3-methylbenzimidazole-5-carboximidamide?
The IUPAC name of 2-[3-(4-carbamimidoylphenyl)phenyl]-3-methylbenzimidazole-5-carboximidamide (CID 164622961) is 2-[3-(4-carbamimidoylphenyl)phenyl]-3-methylbenzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[3-(4-carbamimidoylphenyl)phenyl]-3-methylbenzimidazole-5-carboximidamide?
The canonical SMILES for 2-[3-(4-carbamimidoylphenyl)phenyl]-3-methylbenzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc(-c2cccc(-c3nc4ccc(/C(N)=N/[H])cc4n3C)c2)cc1.
What is the InChIKey of 2-[3-(4-carbamimidoylphenyl)phenyl]-3-methylbenzimidazole-5-carboximidamide?
The InChIKey is WGXGUANIAVLJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6/c1-28-19-12-16(21(25)26)9-10-18(19)27-22(28)17-4-2-3-15(11-17)13-5-7-14(8-6-13)20(23)24/h2-12H,1H3,(H3,23,24)(H3,25,26).
What are the key properties of 2-[3-(4-carbamimidoylphenyl)phenyl]-3-methylbenzimidazole-5-carboximidamide?
2-[3-(4-carbamimidoylphenyl)phenyl]-3-methylbenzimidazole-5-carboximidamide has a molecular weight of 368.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-carbamimidoylphenyl)phenyl]-3-methylbenzimidazole-5-carboximidamide is sourced from PubChem (CID 164622961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).