4-[7-ethyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline

C25H26N4O — CID 135425699

IUPAC4-[7-ethyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCCc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccc(OC)cc1)=N2
InChIInChI=1S/C25H26N4O/c1-5-17-6-15-23-22(16-17)24(18-7-11-20(12-8-18)29(2)3)27-28-25(26-23)19-9-13-21(30-4)14-10-19/h6-16H,5H2,1-4H3,(H,26,28)
InChIKeyAXQPMJVDFHTOIO-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.76
Rot. Bonds5

About 4-[7-ethyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline

4-[7-ethyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (PubChem CID 135425699) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[7-ethyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[7-ethyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
PubChem CID135425699
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name4-[7-ethyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
SMILESCCc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccc(OC)cc1)=N2
InChIInChI=1S/C25H26N4O/c1-5-17-6-15-23-22(16-17)24(18-7-11-20(12-8-18)29(2)3)27-28-25(26-23)19-9-13-21(30-4)14-10-19/h6-16H,5H2,1-4H3,(H,26,28)
InChIKeyAXQPMJVDFHTOIO-UHFFFAOYSA-N
XLogP4.76
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[7-ethyl-2-(4-methoxyphenyl)-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-[7-ethyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[7-ethyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline (CID 135425699) is 4-[7-ethyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[7-ethyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[7-ethyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is CCc1ccc2c(c1)C(c1ccc(N(C)C)cc1)=NNC(c1ccc(OC)cc1)=N2.
What is the InChIKey of 4-[7-ethyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
The InChIKey is AXQPMJVDFHTOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-5-17-6-15-23-22(16-17)24(18-7-11-20(12-8-18)29(2)3)27-28-25(26-23)19-9-13-21(30-4)14-10-19/h6-16H,5H2,1-4H3,(H,26,28).
What are the key properties of 4-[7-ethyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline?
4-[7-ethyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline has a molecular weight of 398.51 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-ethyl-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 135425699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).