1-ethyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine

C14H22N2 — CID 82242031

IUPAC1-ethyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCN1CC(C)(C)NCc2cccc(C)c21
InChIInChI=1S/C14H22N2/c1-5-16-10-14(3,4)15-9-12-8-6-7-11(2)13(12)16/h6-8,15H,5,9-10H2,1-4H3
InChIKeyVGHBAJWOYLONFB-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.70
Rot. Bonds1

About 1-ethyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine

1-ethyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 82242031) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-ethyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-ethyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID82242031
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name1-ethyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCN1CC(C)(C)NCc2cccc(C)c21
InChIInChI=1S/C14H22N2/c1-5-16-10-14(3,4)15-9-12-8-6-7-11(2)13(12)16/h6-8,15H,5,9-10H2,1-4H3
InChIKeyVGHBAJWOYLONFB-UHFFFAOYSA-N
XLogP2.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,9-trimethyl-1-pentyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 82246093
1,3,3,9-tetramethyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 82241404
1-cyclohexyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 82247756
3,3-dimethyl-1-prop-2-enyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 79907716
3,3-dimethyl-1-(3,3,3-trifluoropropyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909371
3,3-dimethyl-1-(2-propan-2-ylsulfonylethyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 106733433
3,3-dimethyl-1-(2-pyrazol-1-ylethyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 79910458
9-methyl-1-pentyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82243029
3,9-dimethyl-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82243030
3,3-dimethyl-1-(4,4,4-trifluorobutyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 115519184
1-(2-ethyl-6-methylphenyl)-3,3-dimethyl-1,4-diazocane
CID 117016490
1-(2-ethylhexyl)-3,3-dimethyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 79910188

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-ethyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine (CID 82242031) is 1-ethyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-ethyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-ethyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine is CCN1CC(C)(C)NCc2cccc(C)c21.
What is the InChIKey of 1-ethyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is VGHBAJWOYLONFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-5-16-10-14(3,4)15-9-12-8-6-7-11(2)13(12)16/h6-8,15H,5,9-10H2,1-4H3.
What are the key properties of 1-ethyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine?
1-ethyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 218.34 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,9-trimethyl-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 82242031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).