N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide

C32H39N3O3 — CID 16972127

IUPACN-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)NC(C)c2nc3ccccc3n2CCCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C32H39N3O3/c1-22-12-13-23(2)29(20-22)38-21-30(36)33-24(3)31-34-27-10-7-8-11-28(27)35(31)18-9-19-37-26-16-14-25(15-17-26)32(4,5)6/h7-8,10-17,20,24H,9,18-19,21H2,1-6H3,(H,33,36)
InChIKeyVRWYZXXVEOCZSS-UHFFFAOYSA-N
MW513.68 g/mol
LogP6.68
Rot. Bonds10

About N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide

N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide (PubChem CID 16972127) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide
PubChem CID16972127
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC NameN-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)NC(C)c2nc3ccccc3n2CCCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C32H39N3O3/c1-22-12-13-23(2)29(20-22)38-21-30(36)33-24(3)31-34-27-10-7-8-11-28(27)35(31)18-9-19-37-26-16-14-25(15-17-26)32(4,5)6/h7-8,10-17,20,24H,9,18-19,21H2,1-6H3,(H,33,36)
InChIKeyVRWYZXXVEOCZSS-UHFFFAOYSA-N
XLogP6.68
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethylphenoxy)-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]acetamide
CID 16972157
N-[1-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 16972093
2-(2,5-dimethylphenoxy)-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16972135
2-(2,5-dimethylphenoxy)-N-[1-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]ethyl]acetamide
CID 16972103
N-[1-[1-(2-cyclohexylethyl)benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 16972075
N-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009723
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967582
N-[1-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16970180
N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
CID 17010184
1-[4-(4-tert-butylphenoxy)butyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 16998033
N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]-2-phenoxyacetamide
CID 16971807
N-[1-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methoxyacetamide
CID 16969258

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide?
The IUPAC name of N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide (CID 16972127) is N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide?
The canonical SMILES for N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide is Cc1ccc(C)c(OCC(=O)NC(C)c2nc3ccccc3n2CCCOc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide?
The InChIKey is VRWYZXXVEOCZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-22-12-13-23(2)29(20-22)38-21-30(36)33-24(3)31-34-27-10-7-8-11-28(27)35(31)18-9-19-37-26-16-14-25(15-17-26)32(4,5)6/h7-8,10-17,20,24H,9,18-19,21H2,1-6H3,(H,33,36).
What are the key properties of N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide?
N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide has a molecular weight of 513.68 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 16972127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).