1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C18H30N2 — CID 79907717

IUPAC1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCCCCN1CC(CCC)NCc2ccccc21
InChIInChI=1S/C18H30N2/c1-3-5-6-9-13-20-15-17(10-4-2)19-14-16-11-7-8-12-18(16)20/h7-8,11-12,17,19H,3-6,9-10,13-15H2,1-2H3
InChIKeyJBZPKNKGOGQTQS-UHFFFAOYSA-N
MW274.45 g/mol
LogP4.35
Rot. Bonds7

About 1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79907717) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79907717
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCCCCN1CC(CCC)NCc2ccccc21
InChIInChI=1S/C18H30N2/c1-3-5-6-9-13-20-15-17(10-4-2)19-14-16-11-7-8-12-18(16)20/h7-8,11-12,17,19H,3-6,9-10,13-15H2,1-2H3
InChIKeyJBZPKNKGOGQTQS-UHFFFAOYSA-N
XLogP4.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79907717) is 1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCCCCCN1CC(CCC)NCc2ccccc21.
What is the InChIKey of 1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is JBZPKNKGOGQTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-3-5-6-9-13-20-15-17(10-4-2)19-14-16-11-7-8-12-18(16)20/h7-8,11-12,17,19H,3-6,9-10,13-15H2,1-2H3.
What are the key properties of 1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 274.45 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79907717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).