3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine

C16H24N2O — CID 79909931

IUPAC3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCC1(C)CN(CC2CCOC2)c2ccccc2CN1
InChIInChI=1S/C16H24N2O/c1-16(2)12-18(10-13-7-8-19-11-13)15-6-4-3-5-14(15)9-17-16/h3-6,13,17H,7-12H2,1-2H3
InChIKeyNBEDGAXBQXBQCF-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.41
Rot. Bonds2

About 3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine

3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 79909931) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID79909931
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCC1(C)CN(CC2CCOC2)c2ccccc2CN1
InChIInChI=1S/C16H24N2O/c1-16(2)12-18(10-13-7-8-19-11-13)15-6-4-3-5-14(15)9-17-16/h3-6,13,17H,7-12H2,1-2H3
InChIKeyNBEDGAXBQXBQCF-UHFFFAOYSA-N
XLogP2.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine (CID 79909931) is 3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine is CC1(C)CN(CC2CCOC2)c2ccccc2CN1.
What is the InChIKey of 3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is NBEDGAXBQXBQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-16(2)12-18(10-13-7-8-19-11-13)15-6-4-3-5-14(15)9-17-16/h3-6,13,17H,7-12H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine?
3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 260.38 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 79909931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).