N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide

C29H33N3O2 — CID 16976624

IUPACN-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2nc3ccccc3n2CCCCOc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C29H33N3O2/c1-21-10-12-24(13-11-21)29(33)30-15-14-28-31-26-8-4-5-9-27(26)32(28)16-6-7-17-34-25-19-22(2)18-23(3)20-25/h4-5,8-13,18-20H,6-7,14-17H2,1-3H3,(H,30,33)
InChIKeyMFNFDKNPIQNYRE-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.79
Rot. Bonds10

About N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide

N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide (PubChem CID 16976624) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
PubChem CID16976624
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC NameN-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2nc3ccccc3n2CCCCOc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C29H33N3O2/c1-21-10-12-24(13-11-21)29(33)30-15-14-28-31-26-8-4-5-9-27(26)32(28)16-6-7-17-34-25-19-22(2)18-23(3)20-25/h4-5,8-13,18-20H,6-7,14-17H2,1-3H3,(H,30,33)
InChIKeyMFNFDKNPIQNYRE-UHFFFAOYSA-N
XLogP5.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.79
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

4-methyl-N-[2-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976598
4-bromo-N-[2-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977588
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976602
N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976607
4-methyl-N-[2-(1-pentylbenzimidazol-2-yl)ethyl]benzamide
CID 16976514
N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
CID 16991978
4-bromo-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991626
N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-4-methylbenzamide
CID 16984338
N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide
CID 16979996
N-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]-4-methylbenzamide
CID 16976522
4-methyl-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991935
N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide
CID 16991275

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide (CID 16976624) is N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCc2nc3ccccc3n2CCCCOc2cc(C)cc(C)c2)cc1.
What is the InChIKey of N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide?
The InChIKey is MFNFDKNPIQNYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-21-10-12-24(13-11-21)29(33)30-15-14-28-31-26-8-4-5-9-27(26)32(28)16-6-7-17-34-25-19-22(2)18-23(3)20-25/h4-5,8-13,18-20H,6-7,14-17H2,1-3H3,(H,30,33).
What are the key properties of N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide?
N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide has a molecular weight of 455.60 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 16976624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).