3-cyclopropyl-1-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C18H28N2 — CID 82934649

IUPAC3-cyclopropyl-1-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC(CC)CN1CC(C2CC2)NCc2ccccc21
InChIInChI=1S/C18H28N2/c1-3-14(4-2)12-20-13-17(15-9-10-15)19-11-16-7-5-6-8-18(16)20/h5-8,14-15,17,19H,3-4,9-13H2,1-2H3
InChIKeyBAKUDIHFTYORGC-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.81
Rot. Bonds5

About 3-cyclopropyl-1-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

3-cyclopropyl-1-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 82934649) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 3-cyclopropyl-1-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-cyclopropyl-1-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID82934649
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name3-cyclopropyl-1-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC(CC)CN1CC(C2CC2)NCc2ccccc21
InChIInChI=1S/C18H28N2/c1-3-14(4-2)12-20-13-17(15-9-10-15)19-11-16-7-5-6-8-18(16)20/h5-8,14-15,17,19H,3-4,9-13H2,1-2H3
InChIKeyBAKUDIHFTYORGC-UHFFFAOYSA-N
XLogP3.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
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-cyclopropyl-1-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-cyclopropyl-1-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 82934649) is 3-cyclopropyl-1-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-cyclopropyl-1-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-cyclopropyl-1-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCC(CC)CN1CC(C2CC2)NCc2ccccc21.
What is the InChIKey of 3-cyclopropyl-1-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is BAKUDIHFTYORGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-3-14(4-2)12-20-13-17(15-9-10-15)19-11-16-7-5-6-8-18(16)20/h5-8,14-15,17,19H,3-4,9-13H2,1-2H3.
What are the key properties of 3-cyclopropyl-1-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3-cyclopropyl-1-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 272.44 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 82934649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).