1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C18H30N2O — CID 116500032

IUPAC1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCOCCC(C)N1CC(CC(C)C)NCc2ccccc21
InChIInChI=1S/C18H30N2O/c1-14(2)11-17-13-20(15(3)9-10-21-4)18-8-6-5-7-16(18)12-19-17/h5-8,14-15,17,19H,9-13H2,1-4H3
InChIKeyQNBJRUNHULDCDM-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.44
Rot. Bonds6

About 1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 116500032) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID116500032
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCOCCC(C)N1CC(CC(C)C)NCc2ccccc21
InChIInChI=1S/C18H30N2O/c1-14(2)11-17-13-20(15(3)9-10-21-4)18-8-6-5-7-16(18)12-19-17/h5-8,14-15,17,19H,9-13H2,1-4H3
InChIKeyQNBJRUNHULDCDM-UHFFFAOYSA-N
XLogP3.44
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

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Related Compounds

3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107888762
1-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107888758
3-ethyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79908305
(3R)-3-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 59084899
1-(3,3-dimethylbutyl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79906504
1-(4-methoxybutan-2-yl)-2-methyl-5-(2-methylpropyl)piperazine
CID 64939365
2-ethyl-1-(2-methoxyphenyl)-5-(2-methylpropyl)piperazine
CID 64932153
3-butan-2-yl-1-(4-methoxybutyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 104650333
1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106458901
1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907101
(3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 100971194
1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907092

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 116500032) is 1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is COCCC(C)N1CC(CC(C)C)NCc2ccccc21.
What is the InChIKey of 1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is QNBJRUNHULDCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-14(2)11-17-13-20(15(3)9-10-21-4)18-8-6-5-7-16(18)12-19-17/h5-8,14-15,17,19H,9-13H2,1-4H3.
What are the key properties of 1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 290.45 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 116500032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).