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

C28H31N3O2 — CID 16982404

IUPACN-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
SMILESCc1cc(C)cc(OCCn2c(CCCNC(=O)c3ccccc3C)nc3ccccc32)c1
InChIInChI=1S/C28H31N3O2/c1-20-17-21(2)19-23(18-20)33-16-15-31-26-12-7-6-11-25(26)30-27(31)13-8-14-29-28(32)24-10-5-4-9-22(24)3/h4-7,9-12,17-19H,8,13-16H2,1-3H3,(H,29,32)
InChIKeyPCZIAUKMIPXLKB-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.40
Rot. Bonds9

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

N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide (PubChem CID 16982404) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
PubChem CID16982404
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC NameN-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
SMILESCc1cc(C)cc(OCCn2c(CCCNC(=O)c3ccccc3C)nc3ccccc32)c1
InChIInChI=1S/C28H31N3O2/c1-20-17-21(2)19-23(18-20)33-16-15-31-26-12-7-6-11-25(26)30-27(31)13-8-14-29-28(32)24-10-5-4-9-22(24)3/h4-7,9-12,17-19H,8,13-16H2,1-3H3,(H,29,32)
InChIKeyPCZIAUKMIPXLKB-UHFFFAOYSA-N
XLogP5.40
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 ≤ 55.40
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

N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-fluorobenzamide
CID 16983044
2-methyl-N-[5-[1-(2-phenoxyethyl)benzimidazol-2-yl]pentyl]benzamide
CID 16989479
N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 16982406
N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 16982436
2-chloro-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16989844
N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16975960
N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide
CID 16991275
N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide
CID 16988521
N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide
CID 16982662
2,4-dimethyl-N-[2-[1-(2-phenoxyethyl)benzimidazol-2-yl]ethyl]benzamide
CID 16976391
N-[3-(1-ethylbenzimidazol-2-yl)propyl]-2-methylbenzamide
CID 16982340
N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
CID 16981475

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide?
The IUPAC name of N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide (CID 16982404) is N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide is Cc1cc(C)cc(OCCn2c(CCCNC(=O)c3ccccc3C)nc3ccccc32)c1.
What is the InChIKey of N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide?
The InChIKey is PCZIAUKMIPXLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-20-17-21(2)19-23(18-20)33-16-15-31-26-12-7-6-11-25(26)30-27(31)13-8-14-29-28(32)24-10-5-4-9-22(24)3/h4-7,9-12,17-19H,8,13-16H2,1-3H3,(H,29,32).
What are the key properties of N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide?
N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide has a molecular weight of 441.58 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide is sourced from PubChem (CID 16982404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).