3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C19H24N2O — CID 82251727

IUPAC3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1ccc2c(c1)CNC(C)CN2CCOc1ccccc1
InChIInChI=1S/C19H24N2O/c1-15-8-9-19-17(12-15)13-20-16(2)14-21(19)10-11-22-18-6-4-3-5-7-18/h3-9,12,16,20H,10-11,13-14H2,1-2H3
InChIKeyVTXALNFLHMLHJL-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.37
Rot. Bonds4

About 3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 82251727) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is 3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID82251727
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1ccc2c(c1)CNC(C)CN2CCOc1ccccc1
InChIInChI=1S/C19H24N2O/c1-15-8-9-19-17(12-15)13-20-16(2)14-21(19)10-11-22-18-6-4-3-5-7-18/h3-9,12,16,20H,10-11,13-14H2,1-2H3
InChIKeyVTXALNFLHMLHJL-UHFFFAOYSA-N
XLogP3.37
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 82251727) is 3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is Cc1ccc2c(c1)CNC(C)CN2CCOc1ccccc1.
What is the InChIKey of 3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is VTXALNFLHMLHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O/c1-15-8-9-19-17(12-15)13-20-16(2)14-21(19)10-11-22-18-6-4-3-5-7-18/h3-9,12,16,20H,10-11,13-14H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 296.41 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 82251727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).