N'-cyclobutyl-2-[2-(3-methylphenyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide

C26H26N6 — CID 146521829

IUPACN'-cyclobutyl-2-[2-(3-methylphenyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide
SMILESCc1cccc(C2Nc3ccc(-c4nc5ccc(/C(N)=N/C6CCC6)cc5[nH]4)cc3N2)c1
InChIInChI=1S/C26H26N6/c1-15-4-2-5-17(12-15)25-29-21-11-9-18(14-23(21)32-25)26-30-20-10-8-16(13-22(20)31-26)24(27)28-19-6-3-7-19/h2,4-5,8-14,19,25,29,32H,3,6-7H2,1H3,(H2,27,28)(H,30,31)
InChIKeyAGSUYPBPVMJOGI-UHFFFAOYSA-N
MW422.54 g/mol
LogP5.33
Rot. Bonds4

About N'-cyclobutyl-2-[2-(3-methylphenyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide

N'-cyclobutyl-2-[2-(3-methylphenyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 146521829) has the molecular formula C26H26N6 and a molecular weight of 422.54 g/mol. Its IUPAC name is N'-cyclobutyl-2-[2-(3-methylphenyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound NameN'-cyclobutyl-2-[2-(3-methylphenyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID146521829
Molecular FormulaC26H26N6
Molecular Weight422.54 g/mol
Exact Mass422.22
IUPAC NameN'-cyclobutyl-2-[2-(3-methylphenyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide
SMILESCc1cccc(C2Nc3ccc(-c4nc5ccc(/C(N)=N/C6CCC6)cc5[nH]4)cc3N2)c1
InChIInChI=1S/C26H26N6/c1-15-4-2-5-17(12-15)25-29-21-11-9-18(14-23(21)32-25)26-30-20-10-8-16(13-22(20)31-26)24(27)28-19-6-3-7-19/h2,4-5,8-14,19,25,29,32H,3,6-7H2,1H3,(H2,27,28)(H,30,31)
InChIKeyAGSUYPBPVMJOGI-UHFFFAOYSA-N
XLogP5.33
TPSA91.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of N'-cyclobutyl-2-[2-(3-methylphenyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of N'-cyclobutyl-2-[2-(3-methylphenyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide (CID 146521829) is N'-cyclobutyl-2-[2-(3-methylphenyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for N'-cyclobutyl-2-[2-(3-methylphenyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for N'-cyclobutyl-2-[2-(3-methylphenyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide is Cc1cccc(C2Nc3ccc(-c4nc5ccc(/C(N)=N/C6CCC6)cc5[nH]4)cc3N2)c1.
What is the InChIKey of N'-cyclobutyl-2-[2-(3-methylphenyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is AGSUYPBPVMJOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6/c1-15-4-2-5-17(12-15)25-29-21-11-9-18(14-23(21)32-25)26-30-20-10-8-16(13-22(20)31-26)24(27)28-19-6-3-7-19/h2,4-5,8-14,19,25,29,32H,3,6-7H2,1H3,(H2,27,28)(H,30,31).
What are the key properties of N'-cyclobutyl-2-[2-(3-methylphenyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
N'-cyclobutyl-2-[2-(3-methylphenyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 422.54 g/mol, XLogP of 5.33, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclobutyl-2-[2-(3-methylphenyl)-2,3-dihydro-1H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 146521829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).