1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C15H24N2O2 — CID 79907092

IUPAC1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCOCCOCCN1CC(C)NCc2ccccc21
InChIInChI=1S/C15H24N2O2/c1-13-12-17(7-8-19-10-9-18-2)15-6-4-3-5-14(15)11-16-13/h3-6,13,16H,7-12H2,1-2H3
InChIKeyNGEGKMCRJRDLEL-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.65
Rot. Bonds6

About 1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79907092) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79907092
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCOCCOCCN1CC(C)NCc2ccccc21
InChIInChI=1S/C15H24N2O2/c1-13-12-17(7-8-19-10-9-18-2)15-6-4-3-5-14(15)11-16-13/h3-6,13,16H,7-12H2,1-2H3
InChIKeyNGEGKMCRJRDLEL-UHFFFAOYSA-N
XLogP1.65
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79907092) is 1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is COCCOCCN1CC(C)NCc2ccccc21.
What is the InChIKey of 1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is NGEGKMCRJRDLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-13-12-17(7-8-19-10-9-18-2)15-6-4-3-5-14(15)11-16-13/h3-6,13,16H,7-12H2,1-2H3.
What are the key properties of 1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 264.37 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79907092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).