1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine

C12H18N2O — CID 82241461

IUPAC1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCN1CCNCc2ccc(OC)cc21
InChIInChI=1S/C12H18N2O/c1-3-14-7-6-13-9-10-4-5-11(15-2)8-12(10)14/h4-5,8,13H,3,6-7,9H2,1-2H3
InChIKeyJPICGGJEQYHTTC-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.62
Rot. Bonds2

About 1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 82241461) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID82241461
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCN1CCNCc2ccc(OC)cc21
InChIInChI=1S/C12H18N2O/c1-3-14-7-6-13-9-10-4-5-11(15-2)8-12(10)14/h4-5,8,13H,3,6-7,9H2,1-2H3
InChIKeyJPICGGJEQYHTTC-UHFFFAOYSA-N
XLogP1.62
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 82241461) is 1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCN1CCNCc2ccc(OC)cc21.
What is the InChIKey of 1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is JPICGGJEQYHTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-3-14-7-6-13-9-10-4-5-11(15-2)8-12(10)14/h4-5,8,13H,3,6-7,9H2,1-2H3.
What are the key properties of 1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 206.29 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 82241461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).