N-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide

C28H31N3O2 — CID 17006880

IUPACN-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCc1nc2ccccc2n1CCCCOc1c(C)cccc1C
InChIInChI=1S/C28H31N3O2/c1-20-11-4-5-14-23(20)28(32)29-19-26-30-24-15-6-7-16-25(24)31(26)17-8-9-18-33-27-21(2)12-10-13-22(27)3/h4-7,10-16H,8-9,17-19H2,1-3H3,(H,29,32)
InChIKeyYMEHJTMGCHTVOJ-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.75
Rot. Bonds9

About N-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide

N-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide (PubChem CID 17006880) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
PubChem CID17006880
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC NameN-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCc1nc2ccccc2n1CCCCOc1c(C)cccc1C
InChIInChI=1S/C28H31N3O2/c1-20-11-4-5-14-23(20)28(32)29-19-26-30-24-15-6-7-16-25(24)31(26)17-8-9-18-33-27-21(2)12-10-13-22(27)3/h4-7,10-16H,8-9,17-19H2,1-3H3,(H,29,32)
InChIKeyYMEHJTMGCHTVOJ-UHFFFAOYSA-N
XLogP5.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17006889
N-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
CID 17006891
N-[[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
CID 17006888
4-chloro-N-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17009086
2-methyl-N-[(1-pentylbenzimidazol-2-yl)methyl]benzamide
CID 17006783
N-[(1-butylbenzimidazol-2-yl)methyl]-2-methylbenzamide
CID 17006780
N-[[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]pyridine-2-carboxamide
CID 16966576
N-[[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]butanamide
CID 16968918
N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967564
2-methyl-N-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]benzamide
CID 17006775
2-methyl-N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17006853
N-[[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]pyridine-2-carboxamide
CID 16966551

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide (CID 17006880) is N-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCc1nc2ccccc2n1CCCCOc1c(C)cccc1C.
What is the InChIKey of N-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide?
The InChIKey is YMEHJTMGCHTVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-20-11-4-5-14-23(20)28(32)29-19-26-30-24-15-6-7-16-25(24)31(26)17-8-9-18-33-27-21(2)12-10-13-22(27)3/h4-7,10-16H,8-9,17-19H2,1-3H3,(H,29,32).
What are the key properties of N-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide?
N-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide has a molecular weight of 441.58 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 17006880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).