3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde

C19H20N2O2 — CID 19243459

IUPAC3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCc1ccc(CN2C(=O)C(C)CN(C=O)c3ccccc32)cc1
InChIInChI=1S/C19H20N2O2/c1-14-7-9-16(10-8-14)12-21-18-6-4-3-5-17(18)20(13-22)11-15(2)19(21)23/h3-10,13,15H,11-12H2,1-2H3
InChIKeyPJTMRYAVOGLHCX-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.14
Rot. Bonds3

About 3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde

3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (PubChem CID 19243459) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.

Molecular Properties

Compound Name3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
PubChem CID19243459
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCc1ccc(CN2C(=O)C(C)CN(C=O)c3ccccc32)cc1
InChIInChI=1S/C19H20N2O2/c1-14-7-9-16(10-8-14)12-21-18-6-4-3-5-17(18)20(13-22)11-15(2)19(21)23/h3-10,13,15H,11-12H2,1-2H3
InChIKeyPJTMRYAVOGLHCX-UHFFFAOYSA-N
XLogP3.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The IUPAC name of 3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (CID 19243459) is 3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.
What is the SMILES notation for 3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The canonical SMILES for 3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is Cc1ccc(CN2C(=O)C(C)CN(C=O)c3ccccc32)cc1.
What is the InChIKey of 3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The InChIKey is PJTMRYAVOGLHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-14-7-9-16(10-8-14)12-21-18-6-4-3-5-17(18)20(13-22)11-15(2)19(21)23/h3-10,13,15H,11-12H2,1-2H3.
What are the key properties of 3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde has a molecular weight of 308.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is sourced from PubChem (CID 19243459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).