N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide

C29H34N4O2 — CID 16964193

IUPACN-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide
SMILESCN(Cc1nc2ccccc2n1CCCCOc1ccc(C(C)(C)C)cc1)C(=O)c1cccnc1
InChIInChI=1S/C29H34N4O2/c1-29(2,3)23-13-15-24(16-14-23)35-19-8-7-18-33-26-12-6-5-11-25(26)31-27(33)21-32(4)28(34)22-10-9-17-30-20-22/h5-6,9-17,20H,7-8,18-19,21H2,1-4H3
InChIKeyPLZFXSMMLCJHHS-UHFFFAOYSA-N
MW470.62 g/mol
LogP5.86
Rot. Bonds9

About N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide

N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide (PubChem CID 16964193) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide
PubChem CID16964193
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC NameN-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide
SMILESCN(Cc1nc2ccccc2n1CCCCOc1ccc(C(C)(C)C)cc1)C(=O)c1cccnc1
InChIInChI=1S/C29H34N4O2/c1-29(2,3)23-13-15-24(16-14-23)35-19-8-7-18-33-26-12-6-5-11-25(26)31-27(33)21-32(4)28(34)22-10-9-17-30-20-22/h5-6,9-17,20H,7-8,18-19,21H2,1-4H3
InChIKeyPLZFXSMMLCJHHS-UHFFFAOYSA-N
XLogP5.86
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide
CID 16964187
N-[[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide
CID 16964156
N-methyl-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]pyridine-3-carboxamide
CID 16964123
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide
CID 16969578
N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 16966944
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 17006002
N-[[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide
CID 16965753
N-[3-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide
CID 16964514
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide
CID 16972479
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972317
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975801
N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-3-carboxamide
CID 16964027

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide (CID 16964193) is N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide is CN(Cc1nc2ccccc2n1CCCCOc1ccc(C(C)(C)C)cc1)C(=O)c1cccnc1.
What is the InChIKey of N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide?
The InChIKey is PLZFXSMMLCJHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-29(2,3)23-13-15-24(16-14-23)35-19-8-7-18-33-26-12-6-5-11-25(26)31-27(33)21-32(4)28(34)22-10-9-17-30-20-22/h5-6,9-17,20H,7-8,18-19,21H2,1-4H3.
What are the key properties of N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide?
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 16964193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).