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

C28H32N4O — CID 135408278

IUPAC4-[2-(4-tert-butylphenyl)-7-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCCOc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccc(C(C)(C)C)cc1)=N2
InChIInChI=1S/C28H32N4O/c1-7-33-23-16-17-25-24(18-23)26(19-10-14-22(15-11-19)32(5)6)30-31-27(29-25)20-8-12-21(13-9-20)28(2,3)4/h8-18H,7H2,1-6H3,(H,29,31)
InChIKeySHQJWVLXUSLWED-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.88
Rot. Bonds5

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

4-[2-(4-tert-butylphenyl)-7-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (PubChem CID 135408278) has the molecular formula C28H32N4O and a molecular weight of 440.59 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)-7-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)-7-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
PubChem CID135408278
Molecular FormulaC28H32N4O
Molecular Weight440.59 g/mol
Exact Mass440.26
IUPAC Name4-[2-(4-tert-butylphenyl)-7-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCCOc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccc(C(C)(C)C)cc1)=N2
InChIInChI=1S/C28H32N4O/c1-7-33-23-16-17-25-24(18-23)26(19-10-14-22(15-11-19)32(5)6)30-31-27(29-25)20-8-12-21(13-9-20)28(2,3)4/h8-18H,7H2,1-6H3,(H,29,31)
InChIKeySHQJWVLXUSLWED-UHFFFAOYSA-N
XLogP5.88
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(4-tert-butylphenyl)-7-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)-7-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(4-tert-butylphenyl)-7-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (CID 135408278) is 4-[2-(4-tert-butylphenyl)-7-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)-7-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)-7-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is CCOc1ccc2c(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-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The InChIKey is SHQJWVLXUSLWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O/c1-7-33-23-16-17-25-24(18-23)26(19-10-14-22(15-11-19)32(5)6)30-31-27(29-25)20-8-12-21(13-9-20)28(2,3)4/h8-18H,7H2,1-6H3,(H,29,31).
What are the key properties of 4-[2-(4-tert-butylphenyl)-7-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
4-[2-(4-tert-butylphenyl)-7-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline has a molecular weight of 440.59 g/mol, XLogP of 5.88, 5 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-ethoxy-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 135408278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).