N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide

C26H33N3O — CID 16968441

IUPACN-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide
SMILESCC(C)(C)c1ccc(Cn2c(CNC(=O)C3CCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C26H33N3O/c1-26(2,3)21-15-13-19(14-16-21)18-29-23-12-8-7-11-22(23)28-24(29)17-27-25(30)20-9-5-4-6-10-20/h7-8,11-16,20H,4-6,9-10,17-18H2,1-3H3,(H,27,30)
InChIKeyZWJOGEJYJQVVGO-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.58
Rot. Bonds5

About N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide

N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide (PubChem CID 16968441) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide
PubChem CID16968441
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC NameN-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide
SMILESCC(C)(C)c1ccc(Cn2c(CNC(=O)C3CCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C26H33N3O/c1-26(2,3)21-15-13-19(14-16-21)18-29-23-12-8-7-11-22(23)28-24(29)17-27-25(30)20-9-5-4-6-10-20/h7-8,11-16,20H,4-6,9-10,17-18H2,1-3H3,(H,27,30)
InChIKeyZWJOGEJYJQVVGO-UHFFFAOYSA-N
XLogP5.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide (CID 16968441) is N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide is CC(C)(C)c1ccc(Cn2c(CNC(=O)C3CCCCC3)nc3ccccc32)cc1.
What is the InChIKey of N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide?
The InChIKey is ZWJOGEJYJQVVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-26(2,3)21-15-13-19(14-16-21)18-29-23-12-8-7-11-22(23)28-24(29)17-27-25(30)20-9-5-4-6-10-20/h7-8,11-16,20H,4-6,9-10,17-18H2,1-3H3,(H,27,30).
What are the key properties of N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide?
N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide has a molecular weight of 403.57 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 16968441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).