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

C18H28N2O — CID 79909359

IUPAC3-butan-2-yl-1-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC(C)C1CN(CC2CCOC2)c2ccccc2CN1
InChIInChI=1S/C18H28N2O/c1-3-14(2)17-12-20(11-15-8-9-21-13-15)18-7-5-4-6-16(18)10-19-17/h4-7,14-15,17,19H,3,8-13H2,1-2H3
InChIKeyNVIDTJSYWKPVPY-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.05
Rot. Bonds4

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

3-butan-2-yl-1-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79909359) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is 3-butan-2-yl-1-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-butan-2-yl-1-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79909359
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name3-butan-2-yl-1-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC(C)C1CN(CC2CCOC2)c2ccccc2CN1
InChIInChI=1S/C18H28N2O/c1-3-14(2)17-12-20(11-15-8-9-21-13-15)18-7-5-4-6-16(18)10-19-17/h4-7,14-15,17,19H,3,8-13H2,1-2H3
InChIKeyNVIDTJSYWKPVPY-UHFFFAOYSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79910140
3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79909631
3,3-dimethyl-1-(oxolan-3-ylmethyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909931
3-butan-2-yl-1-(4-methoxybutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 104650333
1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106733426
3-tert-butyl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79906826
1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79906500
3-cyclopropyl-1-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82934649
2-butan-2-yl-5-cyclopropyl-1-(oxolan-3-ylmethyl)piperazine
CID 64859732
5-butan-2-yl-1-(2-chlorophenyl)-2-ethylpiperazine
CID 64937522
1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 79909620
3-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]oxan-4-amine
CID 103060116

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-butan-2-yl-1-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79909359) is 3-butan-2-yl-1-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-butan-2-yl-1-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-butan-2-yl-1-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCC(C)C1CN(CC2CCOC2)c2ccccc2CN1.
What is the InChIKey of 3-butan-2-yl-1-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is NVIDTJSYWKPVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-3-14(2)17-12-20(11-15-8-9-21-13-15)18-7-5-4-6-16(18)10-19-17/h4-7,14-15,17,19H,3,8-13H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3-butan-2-yl-1-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 288.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79909359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).