2-[2-(4-tert-butylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol

C25H24N2O — CID 3472817

IUPAC2-[2-(4-tert-butylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol
SMILESCC(C)(C)c1ccc(C2=Nc3ccccc3N=C(c3ccccc3O)C2)cc1
InChIInChI=1S/C25H24N2O/c1-25(2,3)18-14-12-17(13-15-18)22-16-23(19-8-4-7-11-24(19)28)27-21-10-6-5-9-20(21)26-22/h4-15,28H,16H2,1-3H3
InChIKeyAGMGDJZXLLJOJD-UHFFFAOYSA-N
MW368.48 g/mol
LogP6.34
Rot. Bonds2

About 2-[2-(4-tert-butylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol

2-[2-(4-tert-butylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol (PubChem CID 3472817) has the molecular formula C25H24N2O and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol
PubChem CID3472817
Molecular FormulaC25H24N2O
Molecular Weight368.48 g/mol
Exact Mass368.19
IUPAC Name2-[2-(4-tert-butylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol
SMILESCC(C)(C)c1ccc(C2=Nc3ccccc3N=C(c3ccccc3O)C2)cc1
InChIInChI=1S/C25H24N2O/c1-25(2,3)18-14-12-17(13-15-18)22-16-23(19-8-4-7-11-24(19)28)27-21-10-6-5-9-20(21)26-22/h4-15,28H,16H2,1-3H3
InChIKeyAGMGDJZXLLJOJD-UHFFFAOYSA-N
XLogP6.34
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol?
The IUPAC name of 2-[2-(4-tert-butylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol (CID 3472817) is 2-[2-(4-tert-butylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol is CC(C)(C)c1ccc(C2=Nc3ccccc3N=C(c3ccccc3O)C2)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol?
The InChIKey is AGMGDJZXLLJOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O/c1-25(2,3)18-14-12-17(13-15-18)22-16-23(19-8-4-7-11-24(19)28)27-21-10-6-5-9-20(21)26-22/h4-15,28H,16H2,1-3H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol?
2-[2-(4-tert-butylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol has a molecular weight of 368.48 g/mol, XLogP of 6.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)-3H-1,5-benzodiazepin-4-yl]phenol is sourced from PubChem (CID 3472817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).