3,3-diethyl-7-methyl-1,2,4,5-tetrahydro-1,5-benzodiazepine

C14H22N2 — CID 115431539

IUPAC3,3-diethyl-7-methyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
SMILESCCC1(CC)CNc2ccc(C)cc2NC1
InChIInChI=1S/C14H22N2/c1-4-14(5-2)9-15-12-7-6-11(3)8-13(12)16-10-14/h6-8,15-16H,4-5,9-10H2,1-3H3
InChIKeyKHOYPSCTZFSPQX-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.64
Rot. Bonds2

About 3,3-diethyl-7-methyl-1,2,4,5-tetrahydro-1,5-benzodiazepine

3,3-diethyl-7-methyl-1,2,4,5-tetrahydro-1,5-benzodiazepine (PubChem CID 115431539) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 3,3-diethyl-7-methyl-1,2,4,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name3,3-diethyl-7-methyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
PubChem CID115431539
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name3,3-diethyl-7-methyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
SMILESCCC1(CC)CNc2ccc(C)cc2NC1
InChIInChI=1S/C14H22N2/c1-4-14(5-2)9-15-12-7-6-11(3)8-13(12)16-10-14/h6-8,15-16H,4-5,9-10H2,1-3H3
InChIKeyKHOYPSCTZFSPQX-UHFFFAOYSA-N
XLogP3.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3,3-diethyl-7-methyl-1,2,4,5-tetrahydro-1,5-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-diethyl-7-methyl-1,2,4,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 3,3-diethyl-7-methyl-1,2,4,5-tetrahydro-1,5-benzodiazepine (CID 115431539) is 3,3-diethyl-7-methyl-1,2,4,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 3,3-diethyl-7-methyl-1,2,4,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 3,3-diethyl-7-methyl-1,2,4,5-tetrahydro-1,5-benzodiazepine is CCC1(CC)CNc2ccc(C)cc2NC1.
What is the InChIKey of 3,3-diethyl-7-methyl-1,2,4,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is KHOYPSCTZFSPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-4-14(5-2)9-15-12-7-6-11(3)8-13(12)16-10-14/h6-8,15-16H,4-5,9-10H2,1-3H3.
What are the key properties of 3,3-diethyl-7-methyl-1,2,4,5-tetrahydro-1,5-benzodiazepine?
3,3-diethyl-7-methyl-1,2,4,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 218.34 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-7-methyl-1,2,4,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 115431539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).