7-ethoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine

C24H23N3O2 — CID 135425944

IUPAC7-ethoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc2c(c1)C(c1ccc(C)cc1)=NNC(c1ccc(OC)cc1)=N2
InChIInChI=1S/C24H23N3O2/c1-4-29-20-13-14-22-21(15-20)23(17-7-5-16(2)6-8-17)26-27-24(25-22)18-9-11-19(28-3)12-10-18/h5-15H,4H2,1-3H3,(H,25,27)
InChIKeyYZUYACPEASIANE-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.84
Rot. Bonds5

About 7-ethoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine

7-ethoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135425944) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 7-ethoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-ethoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
PubChem CID135425944
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name7-ethoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc2c(c1)C(c1ccc(C)cc1)=NNC(c1ccc(OC)cc1)=N2
InChIInChI=1S/C24H23N3O2/c1-4-29-20-13-14-22-21(15-20)23(17-7-5-16(2)6-8-17)26-27-24(25-22)18-9-11-19(28-3)12-10-18/h5-15H,4H2,1-3H3,(H,25,27)
InChIKeyYZUYACPEASIANE-UHFFFAOYSA-N
XLogP4.84
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-ethoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine (CID 135425944) is 7-ethoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-ethoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-ethoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine is CCOc1ccc2c(c1)C(c1ccc(C)cc1)=NNC(c1ccc(OC)cc1)=N2.
What is the InChIKey of 7-ethoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is YZUYACPEASIANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-4-29-20-13-14-22-21(15-20)23(17-7-5-16(2)6-8-17)26-27-24(25-22)18-9-11-19(28-3)12-10-18/h5-15H,4H2,1-3H3,(H,25,27).
What are the key properties of 7-ethoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
7-ethoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 385.47 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).