7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine

C13H20N2O2 — CID 83002503

IUPAC7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
SMILESCOc1cc2c(cc1OC)NC(C)(C)CCN2
InChIInChI=1S/C13H20N2O2/c1-13(2)5-6-14-9-7-11(16-3)12(17-4)8-10(9)15-13/h7-8,14-15H,5-6H2,1-4H3
InChIKeyCVEASZZJEHSTIS-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.71
Rot. Bonds2

About 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine

7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine (PubChem CID 83002503) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
PubChem CID83002503
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
SMILESCOc1cc2c(cc1OC)NC(C)(C)CCN2
InChIInChI=1S/C13H20N2O2/c1-13(2)5-6-14-9-7-11(16-3)12(17-4)8-10(9)15-13/h7-8,14-15H,5-6H2,1-4H3
InChIKeyCVEASZZJEHSTIS-UHFFFAOYSA-N
XLogP2.71
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine (CID 83002503) is 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine is COc1cc2c(cc1OC)NC(C)(C)CCN2.
What is the InChIKey of 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is CVEASZZJEHSTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2)5-6-14-9-7-11(16-3)12(17-4)8-10(9)15-13/h7-8,14-15H,5-6H2,1-4H3.
What are the key properties of 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine?
7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 236.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 83002503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).