3-methyl-1-[3-(oxolan-2-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

C17H26N2O — CID 79908559

IUPAC3-methyl-1-[3-(oxolan-2-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CN(CCCC2CCCO2)c2ccccc2CN1
InChIInChI=1S/C17H26N2O/c1-14-13-19(10-4-7-16-8-5-11-20-16)17-9-3-2-6-15(17)12-18-14/h2-3,6,9,14,16,18H,4-5,7-8,10-13H2,1H3
InChIKeyFOXWAOINPQRKLM-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.94
Rot. Bonds4

About 3-methyl-1-[3-(oxolan-2-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

3-methyl-1-[3-(oxolan-2-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79908559) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-methyl-1-[3-(oxolan-2-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-methyl-1-[3-(oxolan-2-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79908559
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name3-methyl-1-[3-(oxolan-2-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CN(CCCC2CCCO2)c2ccccc2CN1
InChIInChI=1S/C17H26N2O/c1-14-13-19(10-4-7-16-8-5-11-20-16)17-9-3-2-6-15(17)12-18-14/h2-3,6,9,14,16,18H,4-5,7-8,10-13H2,1H3
InChIKeyFOXWAOINPQRKLM-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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Related Compounds

3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82245846
1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79906514
1-[3-(oxolan-2-yl)propyl]-4,5-dihydro-3H-1,4-benzodiazepin-2-one
CID 65362289
3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79909367
1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106733427
3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107389432
5-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 65170568
1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907092
(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-(oxolan-2-yl)methanone
CID 107388687
2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 63503992
1-[(4-chlorophenyl)methyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79015066
1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107389144

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(oxolan-2-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-methyl-1-[3-(oxolan-2-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79908559) is 3-methyl-1-[3-(oxolan-2-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-methyl-1-[3-(oxolan-2-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-methyl-1-[3-(oxolan-2-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is CC1CN(CCCC2CCCO2)c2ccccc2CN1.
What is the InChIKey of 3-methyl-1-[3-(oxolan-2-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is FOXWAOINPQRKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14-13-19(10-4-7-16-8-5-11-20-16)17-9-3-2-6-15(17)12-18-14/h2-3,6,9,14,16,18H,4-5,7-8,10-13H2,1H3.
What are the key properties of 3-methyl-1-[3-(oxolan-2-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3-methyl-1-[3-(oxolan-2-yl)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 3-methyl-1-[3-(oxolan-2-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79908559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).