4-[2-[(4-tert-butylphenyl)methylamino]-5,6-dimethylbenzimidazol-1-yl]phenol

C26H29N3O — CID 143210312

IUPAC4-[2-[(4-tert-butylphenyl)methylamino]-5,6-dimethylbenzimidazol-1-yl]phenol
SMILESCc1cc2nc(NCc3ccc(C(C)(C)C)cc3)n(-c3ccc(O)cc3)c2cc1C
InChIInChI=1S/C26H29N3O/c1-17-14-23-24(15-18(17)2)29(21-10-12-22(30)13-11-21)25(28-23)27-16-19-6-8-20(9-7-19)26(3,4)5/h6-15,30H,16H2,1-5H3,(H,27,28)
InChIKeyQFNPFKNJOLKIQW-UHFFFAOYSA-N
MW399.54 g/mol
LogP6.26
Rot. Bonds4

About 4-[2-[(4-tert-butylphenyl)methylamino]-5,6-dimethylbenzimidazol-1-yl]phenol

4-[2-[(4-tert-butylphenyl)methylamino]-5,6-dimethylbenzimidazol-1-yl]phenol (PubChem CID 143210312) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-[2-[(4-tert-butylphenyl)methylamino]-5,6-dimethylbenzimidazol-1-yl]phenol.

Molecular Properties

Compound Name4-[2-[(4-tert-butylphenyl)methylamino]-5,6-dimethylbenzimidazol-1-yl]phenol
PubChem CID143210312
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name4-[2-[(4-tert-butylphenyl)methylamino]-5,6-dimethylbenzimidazol-1-yl]phenol
SMILESCc1cc2nc(NCc3ccc(C(C)(C)C)cc3)n(-c3ccc(O)cc3)c2cc1C
InChIInChI=1S/C26H29N3O/c1-17-14-23-24(15-18(17)2)29(21-10-12-22(30)13-11-21)25(28-23)27-16-19-6-8-20(9-7-19)26(3,4)5/h6-15,30H,16H2,1-5H3,(H,27,28)
InChIKeyQFNPFKNJOLKIQW-UHFFFAOYSA-N
XLogP6.26
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-tert-butylphenyl)methylamino]-5,6-dimethylbenzimidazol-1-yl]phenol?
The IUPAC name of 4-[2-[(4-tert-butylphenyl)methylamino]-5,6-dimethylbenzimidazol-1-yl]phenol (CID 143210312) is 4-[2-[(4-tert-butylphenyl)methylamino]-5,6-dimethylbenzimidazol-1-yl]phenol.
What is the SMILES notation for 4-[2-[(4-tert-butylphenyl)methylamino]-5,6-dimethylbenzimidazol-1-yl]phenol?
The canonical SMILES for 4-[2-[(4-tert-butylphenyl)methylamino]-5,6-dimethylbenzimidazol-1-yl]phenol is Cc1cc2nc(NCc3ccc(C(C)(C)C)cc3)n(-c3ccc(O)cc3)c2cc1C.
What is the InChIKey of 4-[2-[(4-tert-butylphenyl)methylamino]-5,6-dimethylbenzimidazol-1-yl]phenol?
The InChIKey is QFNPFKNJOLKIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-17-14-23-24(15-18(17)2)29(21-10-12-22(30)13-11-21)25(28-23)27-16-19-6-8-20(9-7-19)26(3,4)5/h6-15,30H,16H2,1-5H3,(H,27,28).
What are the key properties of 4-[2-[(4-tert-butylphenyl)methylamino]-5,6-dimethylbenzimidazol-1-yl]phenol?
4-[2-[(4-tert-butylphenyl)methylamino]-5,6-dimethylbenzimidazol-1-yl]phenol has a molecular weight of 399.54 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-tert-butylphenyl)methylamino]-5,6-dimethylbenzimidazol-1-yl]phenol is sourced from PubChem (CID 143210312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).