3-butan-2-yl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine

C20H26N2 — CID 142644277

IUPAC3-butan-2-yl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC(C)C1(C)CNc2ccccc2C(c2ccccc2)N1
InChIInChI=1S/C20H26N2/c1-4-15(2)20(3)14-21-18-13-9-8-12-17(18)19(22-20)16-10-6-5-7-11-16/h5-13,15,19,21-22H,4,14H2,1-3H3
InChIKeyZCAOYKPSJVHNTJ-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.60
Rot. Bonds3

About 3-butan-2-yl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine

3-butan-2-yl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 142644277) has the molecular formula C20H26N2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-butan-2-yl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-butan-2-yl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID142644277
Molecular FormulaC20H26N2
Molecular Weight294.44 g/mol
Exact Mass294.21
IUPAC Name3-butan-2-yl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC(C)C1(C)CNc2ccccc2C(c2ccccc2)N1
InChIInChI=1S/C20H26N2/c1-4-15(2)20(3)14-21-18-13-9-8-12-17(18)19(22-20)16-10-6-5-7-11-16/h5-13,15,19,21-22H,4,14H2,1-3H3
InChIKeyZCAOYKPSJVHNTJ-UHFFFAOYSA-N
XLogP4.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-butan-2-yl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-butan-2-yl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine (CID 142644277) is 3-butan-2-yl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-butan-2-yl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-butan-2-yl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine is CCC(C)C1(C)CNc2ccccc2C(c2ccccc2)N1.
What is the InChIKey of 3-butan-2-yl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is ZCAOYKPSJVHNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2/c1-4-15(2)20(3)14-21-18-13-9-8-12-17(18)19(22-20)16-10-6-5-7-11-16/h5-13,15,19,21-22H,4,14H2,1-3H3.
What are the key properties of 3-butan-2-yl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine?
3-butan-2-yl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 294.44 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 142644277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).