1-[(4-tert-butylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]-2H-benzimidazole

C28H34N2O3 — CID 71591420

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]-2H-benzimidazole
SMILESCOc1cc(CN2CN(Cc3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C28H34N2O3/c1-28(2,3)22-13-11-20(12-14-22)17-29-19-30(24-10-8-7-9-23(24)29)18-21-15-25(31-4)27(33-6)26(16-21)32-5/h7-16H,17-19H2,1-6H3
InChIKeyZRGHQLBYXRPXGX-UHFFFAOYSA-N
MW446.59 g/mol
LogP5.99
Rot. Bonds7

About 1-[(4-tert-butylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]-2H-benzimidazole

1-[(4-tert-butylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]-2H-benzimidazole (PubChem CID 71591420) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]-2H-benzimidazole.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]-2H-benzimidazole
PubChem CID71591420
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]-2H-benzimidazole
SMILESCOc1cc(CN2CN(Cc3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C28H34N2O3/c1-28(2,3)22-13-11-20(12-14-22)17-29-19-30(24-10-8-7-9-23(24)29)18-21-15-25(31-4)27(33-6)26(16-21)32-5/h7-16H,17-19H2,1-6H3
InChIKeyZRGHQLBYXRPXGX-UHFFFAOYSA-N
XLogP5.99
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]-2H-benzimidazole?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]-2H-benzimidazole (CID 71591420) is 1-[(4-tert-butylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]-2H-benzimidazole.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]-2H-benzimidazole?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]-2H-benzimidazole is COc1cc(CN2CN(Cc3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OC)c1OC.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]-2H-benzimidazole?
The InChIKey is ZRGHQLBYXRPXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-28(2,3)22-13-11-20(12-14-22)17-29-19-30(24-10-8-7-9-23(24)29)18-21-15-25(31-4)27(33-6)26(16-21)32-5/h7-16H,17-19H2,1-6H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]-2H-benzimidazole?
1-[(4-tert-butylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]-2H-benzimidazole has a molecular weight of 446.59 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]-2H-benzimidazole is sourced from PubChem (CID 71591420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).