3,3-diethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine

C18H30N2 — CID 79909925

IUPAC3,3-diethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCCCCN1CC(CC)(CC)NCc2ccccc21
InChIInChI=1S/C18H30N2/c1-4-7-10-13-20-15-18(5-2,6-3)19-14-16-11-8-9-12-17(16)20/h8-9,11-12,19H,4-7,10,13-15H2,1-3H3
InChIKeyNTHYDPKILMVCBS-UHFFFAOYSA-N
MW274.45 g/mol
LogP4.35
Rot. Bonds6

About 3,3-diethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine

3,3-diethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 79909925) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 3,3-diethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3,3-diethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID79909925
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name3,3-diethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCCCCN1CC(CC)(CC)NCc2ccccc21
InChIInChI=1S/C18H30N2/c1-4-7-10-13-20-15-18(5-2,6-3)19-14-16-11-8-9-12-17(16)20/h8-9,11-12,19H,4-7,10,13-15H2,1-3H3
InChIKeyNTHYDPKILMVCBS-UHFFFAOYSA-N
XLogP4.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-diethyl-1-pentyl-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-diethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 3,3-diethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine (CID 79909925) is 3,3-diethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 3,3-diethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 3,3-diethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine is CCCCCN1CC(CC)(CC)NCc2ccccc21.
What is the InChIKey of 3,3-diethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is NTHYDPKILMVCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-4-7-10-13-20-15-18(5-2,6-3)19-14-16-11-8-9-12-17(16)20/h8-9,11-12,19H,4-7,10,13-15H2,1-3H3.
What are the key properties of 3,3-diethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine?
3,3-diethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 274.45 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 79909925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).