4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline

C27H30N4O — CID 135425646

IUPAC4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCOc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccc(C(C)(C)C)cc1)=N2
InChIInChI=1S/C27H30N4O/c1-27(2,3)20-11-7-19(8-12-20)26-28-24-16-15-22(32-6)17-23(24)25(29-30-26)18-9-13-21(14-10-18)31(4)5/h7-17H,1-6H3,(H,28,30)
InChIKeyYSELXLBJUXZFIQ-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.49
Rot. Bonds4

About 4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline

4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (PubChem CID 135425646) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
PubChem CID135425646
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCOc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccc(C(C)(C)C)cc1)=N2
InChIInChI=1S/C27H30N4O/c1-27(2,3)20-11-7-19(8-12-20)26-28-24-16-15-22(32-6)17-23(24)25(29-30-26)18-9-13-21(14-10-18)31(4)5/h7-17H,1-6H3,(H,28,30)
InChIKeyYSELXLBJUXZFIQ-UHFFFAOYSA-N
XLogP5.49
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (CID 135425646) is 4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is COc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccc(C(C)(C)C)cc1)=N2.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The InChIKey is YSELXLBJUXZFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1-27(2,3)20-11-7-19(8-12-20)26-28-24-16-15-22(32-6)17-23(24)25(29-30-26)18-9-13-21(14-10-18)31(4)5/h7-17H,1-6H3,(H,28,30).
What are the key properties of 4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline has a molecular weight of 426.56 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)-7-methoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 135425646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).