3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine

C17H28N2 — CID 82246093

IUPAC3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCCCCN1CC(C)(C)NCc2cccc(C)c21
InChIInChI=1S/C17H28N2/c1-5-6-7-11-19-13-17(3,4)18-12-15-10-8-9-14(2)16(15)19/h8-10,18H,5-7,11-13H2,1-4H3
InChIKeyGMXMBKVMJJJCER-UHFFFAOYSA-N
MW260.42 g/mol
LogP3.87
Rot. Bonds4

About 3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine

3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 82246093) has the molecular formula C17H28N2 and a molecular weight of 260.42 g/mol. Its IUPAC name is 3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID82246093
Molecular FormulaC17H28N2
Molecular Weight260.42 g/mol
Exact Mass260.23
IUPAC Name3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCCCCN1CC(C)(C)NCc2cccc(C)c21
InChIInChI=1S/C17H28N2/c1-5-6-7-11-19-13-17(3,4)18-12-15-10-8-9-14(2)16(15)19/h8-10,18H,5-7,11-13H2,1-4H3
InChIKeyGMXMBKVMJJJCER-UHFFFAOYSA-N
XLogP3.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine (CID 82246093) is 3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine is CCCCCN1CC(C)(C)NCc2cccc(C)c21.
What is the InChIKey of 3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is GMXMBKVMJJJCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-5-6-7-11-19-13-17(3,4)18-12-15-10-8-9-14(2)16(15)19/h8-10,18H,5-7,11-13H2,1-4H3.
What are the key properties of 3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine?
3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 260.42 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 82246093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).