3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C19H22N2 — CID 107389432

IUPAC3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESC=C(CN1CC(C)NCc2ccccc21)c1ccccc1
InChIInChI=1S/C19H22N2/c1-15(17-8-4-3-5-9-17)13-21-14-16(2)20-12-18-10-6-7-11-19(18)21/h3-11,16,20H,1,12-14H2,2H3
InChIKeyZCIXAYFYYOVUIH-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.70
Rot. Bonds3

About 3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 107389432) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID107389432
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESC=C(CN1CC(C)NCc2ccccc21)c1ccccc1
InChIInChI=1S/C19H22N2/c1-15(17-8-4-3-5-9-17)13-21-14-16(2)20-12-18-10-6-7-11-19(18)21/h3-11,16,20H,1,12-14H2,2H3
InChIKeyZCIXAYFYYOVUIH-UHFFFAOYSA-N
XLogP3.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 107389432) is 3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is C=C(CN1CC(C)NCc2ccccc21)c1ccccc1.
What is the InChIKey of 3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is ZCIXAYFYYOVUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2/c1-15(17-8-4-3-5-9-17)13-21-14-16(2)20-12-18-10-6-7-11-19(18)21/h3-11,16,20H,1,12-14H2,2H3.
What are the key properties of 3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 278.40 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 107389432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).