N-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide

C27H29N3O3 — CID 3744978

IUPACN-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H29N3O3/c1-27(2,3)20-11-15-22(16-12-20)33-18-17-30-24-8-6-5-7-23(24)28-26(30)29-25(31)19-9-13-21(32-4)14-10-19/h5-16H,17-18H2,1-4H3,(H,28,29,31)
InChIKeyRKMKDJZSEPWJJF-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.67
Rot. Bonds7

About N-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide

N-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide (PubChem CID 3744978) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide
PubChem CID3744978
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H29N3O3/c1-27(2,3)20-11-15-22(16-12-20)33-18-17-30-24-8-6-5-7-23(24)28-26(30)29-25(31)19-9-13-21(32-4)14-10-19/h5-16H,17-18H2,1-4H3,(H,28,29,31)
InChIKeyRKMKDJZSEPWJJF-UHFFFAOYSA-N
XLogP5.67
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009740
1-[2-(4-methoxyphenoxy)ethyl]-N-methylbenzimidazol-2-amine
CID 82359465
N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
CID 17010157
4-fluoro-N-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]benzamide
CID 4044810
4-methoxy-N-[2-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976738
2-tert-butyl-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 17000405
N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
CID 16983843
N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 16969371
N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
CID 16983994
3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide
CID 1492393
N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
CID 17010184
4-bromo-N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991607

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide (CID 3744978) is N-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide?
The InChIKey is RKMKDJZSEPWJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-27(2,3)20-11-15-22(16-12-20)33-18-17-30-24-8-6-5-7-23(24)28-26(30)29-25(31)19-9-13-21(32-4)14-10-19/h5-16H,17-18H2,1-4H3,(H,28,29,31).
What are the key properties of N-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide?
N-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide has a molecular weight of 443.55 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 3744978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).