1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine

C26H29N3O — CID 1050683

IUPAC1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine
SMILES[H]/N=c1\n(CCOc2ccc(C(C)(C)C)cc2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C26H29N3O/c1-26(2,3)21-13-15-22(16-14-21)30-18-17-28-23-11-7-8-12-24(23)29(25(28)27)19-20-9-5-4-6-10-20/h4-16,27H,17-19H2,1-3H3/b27-25+
InChIKeyPVJHBFYUJYLZTO-IMVLJIQESA-N
MW399.54 g/mol
LogP5.35
Rot. Bonds6

About 1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine

1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine (PubChem CID 1050683) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine.

Molecular Properties

Compound Name1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine
PubChem CID1050683
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine
SMILES[H]/N=c1\n(CCOc2ccc(C(C)(C)C)cc2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C26H29N3O/c1-26(2,3)21-13-15-22(16-14-21)30-18-17-28-23-11-7-8-12-24(23)29(25(28)27)19-20-9-5-4-6-10-20/h4-16,27H,17-19H2,1-3H3/b27-25+
InChIKeyPVJHBFYUJYLZTO-IMVLJIQESA-N
XLogP5.35
TPSA42.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methylphenyl)methyl]-3-(2-phenoxyethyl)benzimidazol-2-imine
CID 1112929
1-ethyl-3-(2-phenoxyethyl)benzimidazol-2-imine
CID 762258
1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine
CID 17272675
1-[2-(4-chlorophenoxy)ethyl]-3-propylbenzimidazol-2-imine
CID 3778765
1-[(2-chlorophenyl)methyl]-3-(2-phenoxyethyl)benzimidazol-2-imine;hydrochloride
CID 163325463
1-[2-(4-methylphenoxy)ethyl]-3-propylbenzimidazol-2-imine
CID 3356244
1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
CID 17272705
1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine
CID 798717
1-[3-(4-chlorophenoxy)propyl]-3-[(3,4-dichlorophenyl)methyl]benzimidazol-2-imine
CID 17272687
1-(2-phenoxyethyl)-3-(2-piperidin-1-ylethyl)benzimidazol-2-imine
CID 1043068
1-[2-(2-chlorophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
CID 17272709
1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide
CID 2916413

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine?
The IUPAC name of 1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine (CID 1050683) is 1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine.
What is the SMILES notation for 1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine?
The canonical SMILES for 1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine is [H]/N=c1\n(CCOc2ccc(C(C)(C)C)cc2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine?
The InChIKey is PVJHBFYUJYLZTO-IMVLJIQESA-N. The full InChI is InChI=1S/C26H29N3O/c1-26(2,3)21-13-15-22(16-14-21)30-18-17-28-23-11-7-8-12-24(23)29(25(28)27)19-20-9-5-4-6-10-20/h4-16,27H,17-19H2,1-3H3/b27-25+.
What are the key properties of 1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine?
1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine has a molecular weight of 399.54 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine is sourced from PubChem (CID 1050683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).