5-(3,4-diethoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine

C27H29N3O2 — CID 135425687

IUPAC5-(3,4-diethoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3ccc(C)cc3)=Nc3ccc(CC)cc32)cc1OCC
InChIInChI=1S/C27H29N3O2/c1-5-19-10-14-23-22(16-19)26(21-13-15-24(31-6-2)25(17-21)32-7-3)29-30-27(28-23)20-11-8-18(4)9-12-20/h8-17H,5-7H2,1-4H3,(H,28,30)
InChIKeyWOZMIAXGJYTVFE-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.79
Rot. Bonds7

About 5-(3,4-diethoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine

5-(3,4-diethoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135425687) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(3,4-diethoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
PubChem CID135425687
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name5-(3,4-diethoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3ccc(C)cc3)=Nc3ccc(CC)cc32)cc1OCC
InChIInChI=1S/C27H29N3O2/c1-5-19-10-14-23-22(16-19)26(21-13-15-24(31-6-2)25(17-21)32-7-3)29-30-27(28-23)20-11-8-18(4)9-12-20/h8-17H,5-7H2,1-4H3,(H,28,30)
InChIKeyWOZMIAXGJYTVFE-UHFFFAOYSA-N
XLogP5.79
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diethoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-(3,4-diethoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine (CID 135425687) is 5-(3,4-diethoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(3,4-diethoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-(3,4-diethoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine is CCOc1ccc(C2=NNC(c3ccc(C)cc3)=Nc3ccc(CC)cc32)cc1OCC.
What is the InChIKey of 5-(3,4-diethoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is WOZMIAXGJYTVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-5-19-10-14-23-22(16-19)26(21-13-15-24(31-6-2)25(17-21)32-7-3)29-30-27(28-23)20-11-8-18(4)9-12-20/h8-17H,5-7H2,1-4H3,(H,28,30).
What are the key properties of 5-(3,4-diethoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
5-(3,4-diethoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 427.55 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diethoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).