1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine

C16H26N2 — CID 79909667

IUPAC1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCC(C)N1CC(C)(CC)NCc2ccccc21
InChIInChI=1S/C16H26N2/c1-5-13(3)18-12-16(4,6-2)17-11-14-9-7-8-10-15(14)18/h7-10,13,17H,5-6,11-12H2,1-4H3
InChIKeyLJRWSNGYPYICCQ-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.56
Rot. Bonds3

About 1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine

1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 79909667) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID79909667
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCC(C)N1CC(C)(CC)NCc2ccccc21
InChIInChI=1S/C16H26N2/c1-5-13(3)18-12-16(4,6-2)17-11-14-9-7-8-10-15(14)18/h7-10,13,17H,5-6,11-12H2,1-4H3
InChIKeyLJRWSNGYPYICCQ-UHFFFAOYSA-N
XLogP3.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine
CID 107888760
1-(cyclohexylmethyl)-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909670
3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909672
3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 83148031
1-propan-2-ylspiro[4,5-dihydro-2H-1,4-benzodiazepine-3,1'-cyclohexane]
CID 79909895
5-ethyl-1-(2-ethylphenyl)-2,5-dimethylpiperazine
CID 64932411
1-benzyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909917
1-cyclohexyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 82923899
5-ethyl-2,5-dimethyl-1-(2-methylphenyl)piperazine
CID 64930880
3-cyclopropyl-3-methyl-1-(2-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909104
3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 106733433
3,3-diethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909925

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine (CID 79909667) is 1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine is CCC(C)N1CC(C)(CC)NCc2ccccc21.
What is the InChIKey of 1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is LJRWSNGYPYICCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-5-13(3)18-12-16(4,6-2)17-11-14-9-7-8-10-15(14)18/h7-10,13,17H,5-6,11-12H2,1-4H3.
What are the key properties of 1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine?
1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 246.40 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 79909667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).