3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine

C17H28N2 — CID 79909672

IUPAC3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCC1(CC)CN(CC(C)C)c2ccccc2CN1
InChIInChI=1S/C17H28N2/c1-5-17(6-2)13-19(12-14(3)4)16-10-8-7-9-15(16)11-18-17/h7-10,14,18H,5-6,11-13H2,1-4H3
InChIKeyHVTYHYMECBZOIN-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.81
Rot. Bonds4

About 3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine

3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 79909672) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID79909672
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCC1(CC)CN(CC(C)C)c2ccccc2CN1
InChIInChI=1S/C17H28N2/c1-5-17(6-2)13-19(12-14(3)4)16-10-8-7-9-15(16)11-18-17/h7-10,14,18H,5-6,11-13H2,1-4H3
InChIKeyHVTYHYMECBZOIN-UHFFFAOYSA-N
XLogP3.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine (CID 79909672) is 3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine is CCC1(CC)CN(CC(C)C)c2ccccc2CN1.
What is the InChIKey of 3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is HVTYHYMECBZOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-5-17(6-2)13-19(12-14(3)4)16-10-8-7-9-15(16)11-18-17/h7-10,14,18H,5-6,11-13H2,1-4H3.
What are the key properties of 3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine?
3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 260.43 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 79909672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).