8-methoxy-3-methyl-1-(1-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C19H24N2O — CID 82251733

IUPAC8-methoxy-3-methyl-1-(1-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCOc1ccc2c(c1)N(C(C)c1ccccc1)CC(C)NC2
InChIInChI=1S/C19H24N2O/c1-14-13-21(15(2)16-7-5-4-6-8-16)19-11-18(22-3)10-9-17(19)12-20-14/h4-11,14-15,20H,12-13H2,1-3H3
InChIKeyZSSRRZPDYOTYON-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.75
Rot. Bonds3

About 8-methoxy-3-methyl-1-(1-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

8-methoxy-3-methyl-1-(1-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 82251733) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is 8-methoxy-3-methyl-1-(1-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name8-methoxy-3-methyl-1-(1-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID82251733
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name8-methoxy-3-methyl-1-(1-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCOc1ccc2c(c1)N(C(C)c1ccccc1)CC(C)NC2
InChIInChI=1S/C19H24N2O/c1-14-13-21(15(2)16-7-5-4-6-8-16)19-11-18(22-3)10-9-17(19)12-20-14/h4-11,14-15,20H,12-13H2,1-3H3
InChIKeyZSSRRZPDYOTYON-UHFFFAOYSA-N
XLogP3.75
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-methyl-1-(1-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 8-methoxy-3-methyl-1-(1-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 82251733) is 8-methoxy-3-methyl-1-(1-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 8-methoxy-3-methyl-1-(1-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 8-methoxy-3-methyl-1-(1-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is COc1ccc2c(c1)N(C(C)c1ccccc1)CC(C)NC2.
What is the InChIKey of 8-methoxy-3-methyl-1-(1-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is ZSSRRZPDYOTYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O/c1-14-13-21(15(2)16-7-5-4-6-8-16)19-11-18(22-3)10-9-17(19)12-20-14/h4-11,14-15,20H,12-13H2,1-3H3.
What are the key properties of 8-methoxy-3-methyl-1-(1-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
8-methoxy-3-methyl-1-(1-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 296.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-methyl-1-(1-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 82251733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).