1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C17H26N2O — CID 79906514

IUPAC1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC1CN(CC2CCCO2)c2ccccc2CN1
InChIInChI=1S/C17H26N2O/c1-2-6-15-12-19(13-16-8-5-10-20-16)17-9-4-3-7-14(17)11-18-15/h3-4,7,9,15-16,18H,2,5-6,8,10-13H2,1H3
InChIKeyFFZZYCAOOGGADD-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.94
Rot. Bonds4

About 1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79906514) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79906514
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC1CN(CC2CCCO2)c2ccccc2CN1
InChIInChI=1S/C17H26N2O/c1-2-6-15-12-19(13-16-8-5-10-20-16)17-9-4-3-7-14(17)11-18-15/h3-4,7,9,15-16,18H,2,5-6,8,10-13H2,1H3
InChIKeyFFZZYCAOOGGADD-UHFFFAOYSA-N
XLogP2.94
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79906514) is 1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCCC1CN(CC2CCCO2)c2ccccc2CN1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is FFZZYCAOOGGADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-2-6-15-12-19(13-16-8-5-10-20-16)17-9-4-3-7-14(17)11-18-15/h3-4,7,9,15-16,18H,2,5-6,8,10-13H2,1H3.
What are the key properties of 1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 274.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79906514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).