N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]methanimine

C27H31N3O — CID 58933135

IUPACN-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]methanimine
SMILESCCc1oc2ccccc2c1-c1cn(C)c(/C=N/c2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C27H31N3O/c1-7-23-26(21-11-8-9-14-24(21)31-23)22-16-30(6)25(29-22)15-28-27-19(17(2)3)12-10-13-20(27)18(4)5/h8-18H,7H2,1-6H3/b28-15+
InChIKeyHELRWYPAAXRFLF-RWPZCVJISA-N
MW413.57 g/mol
LogP7.39
Rot. Bonds6

About N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]methanimine

N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]methanimine (PubChem CID 58933135) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]methanimine.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]methanimine
PubChem CID58933135
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]methanimine
SMILESCCc1oc2ccccc2c1-c1cn(C)c(/C=N/c2c(C(C)C)cccc2C(C)C)n1
InChIInChI=1S/C27H31N3O/c1-7-23-26(21-11-8-9-14-24(21)31-23)22-16-30(6)25(29-22)15-28-27-19(17(2)3)12-10-13-20(27)18(4)5/h8-18H,7H2,1-6H3/b28-15+
InChIKeyHELRWYPAAXRFLF-RWPZCVJISA-N
XLogP7.39
TPSA43.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]methanimine?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]methanimine (CID 58933135) is N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]methanimine.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]methanimine?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]methanimine is CCc1oc2ccccc2c1-c1cn(C)c(/C=N/c2c(C(C)C)cccc2C(C)C)n1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]methanimine?
The InChIKey is HELRWYPAAXRFLF-RWPZCVJISA-N. The full InChI is InChI=1S/C27H31N3O/c1-7-23-26(21-11-8-9-14-24(21)31-23)22-16-30(6)25(29-22)15-28-27-19(17(2)3)12-10-13-20(27)18(4)5/h8-18H,7H2,1-6H3/b28-15+.
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]methanimine?
N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]methanimine has a molecular weight of 413.57 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-ethyl-1-benzofuran-3-yl)-1-methylimidazol-2-yl]methanimine is sourced from PubChem (CID 58933135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).