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

C18H30N2O — CID 104650333

IUPAC3-butan-2-yl-1-(4-methoxybutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC(C)C1CN(CCCCOC)c2ccccc2CN1
InChIInChI=1S/C18H30N2O/c1-4-15(2)17-14-20(11-7-8-12-21-3)18-10-6-5-9-16(18)13-19-17/h5-6,9-10,15,17,19H,4,7-8,11-14H2,1-3H3
InChIKeyJFULVFLQDQLHEF-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.44
Rot. Bonds7

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

3-butan-2-yl-1-(4-methoxybutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 104650333) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-butan-2-yl-1-(4-methoxybutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-butan-2-yl-1-(4-methoxybutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID104650333
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name3-butan-2-yl-1-(4-methoxybutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC(C)C1CN(CCCCOC)c2ccccc2CN1
InChIInChI=1S/C18H30N2O/c1-4-15(2)17-14-20(11-7-8-12-21-3)18-10-6-5-9-16(18)13-19-17/h5-6,9-10,15,17,19H,4,7-8,11-14H2,1-3H3
InChIKeyJFULVFLQDQLHEF-UHFFFAOYSA-N
XLogP3.44
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butan-2-yl-1-(2-methylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79909631
3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79910140
3-butan-2-yl-1-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79909359
1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907092
1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106733426
1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907717
3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106458896
1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907101
1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106458901
3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79909367
3-cyclopropyl-1-(2-ethylbutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82934649
1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 116500032

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(4-methoxybutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-butan-2-yl-1-(4-methoxybutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 104650333) is 3-butan-2-yl-1-(4-methoxybutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-butan-2-yl-1-(4-methoxybutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-butan-2-yl-1-(4-methoxybutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCC(C)C1CN(CCCCOC)c2ccccc2CN1.
What is the InChIKey of 3-butan-2-yl-1-(4-methoxybutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is JFULVFLQDQLHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-4-15(2)17-14-20(11-7-8-12-21-3)18-10-6-5-9-16(18)13-19-17/h5-6,9-10,15,17,19H,4,7-8,11-14H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-(4-methoxybutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3-butan-2-yl-1-(4-methoxybutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 290.45 g/mol, XLogP of 3.44, 7 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-(4-methoxybutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 104650333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).