3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

C16H26N2O — CID 106458896

IUPAC3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)COCCN1CC(C)NCc2ccccc21
InChIInChI=1S/C16H26N2O/c1-13(2)12-19-9-8-18-11-14(3)17-10-15-6-4-5-7-16(15)18/h4-7,13-14,17H,8-12H2,1-3H3
InChIKeyORQXIWVLBCCSBO-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.66
Rot. Bonds5

About 3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 106458896) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID106458896
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)COCCN1CC(C)NCc2ccccc21
InChIInChI=1S/C16H26N2O/c1-13(2)12-19-9-8-18-11-14(3)17-10-15-6-4-5-7-16(15)18/h4-7,13-14,17H,8-12H2,1-3H3
InChIKeyORQXIWVLBCCSBO-UHFFFAOYSA-N
XLogP2.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.66
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

1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907092
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-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82245846
1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106733427
propan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate
CID 107389097
1-[(4-chlorophenyl)methyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79015066
3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82251727
3-methyl-1-[3-(oxolan-2-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79908559
1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907101
3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107389432
3-methyl-1-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907091

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 106458896) is 3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is CC(C)COCCN1CC(C)NCc2ccccc21.
What is the InChIKey of 3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is ORQXIWVLBCCSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-13(2)12-19-9-8-18-11-14(3)17-10-15-6-4-5-7-16(15)18/h4-7,13-14,17H,8-12H2,1-3H3.
What are the key properties of 3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 262.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 106458896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).