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

C21H24N2O3 — CID 19243519

IUPAC3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCc1ccccc1OCCCN1C(=O)C(C)CN(C=O)c2ccccc21
InChIInChI=1S/C21H24N2O3/c1-16-8-3-6-11-20(16)26-13-7-12-23-19-10-5-4-9-18(19)22(15-24)14-17(2)21(23)25/h3-6,8-11,15,17H,7,12-14H2,1-2H3
InChIKeyBQNMKOAXHYQUAI-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.41
Rot. Bonds6

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

3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (PubChem CID 19243519) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.

Molecular Properties

Compound Name3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
PubChem CID19243519
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCc1ccccc1OCCCN1C(=O)C(C)CN(C=O)c2ccccc21
InChIInChI=1S/C21H24N2O3/c1-16-8-3-6-11-20(16)26-13-7-12-23-19-10-5-4-9-18(19)22(15-24)14-17(2)21(23)25/h3-6,8-11,15,17H,7,12-14H2,1-2H3
InChIKeyBQNMKOAXHYQUAI-UHFFFAOYSA-N
XLogP3.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde 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-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The IUPAC name of 3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (CID 19243519) is 3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.
What is the SMILES notation for 3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The canonical SMILES for 3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is Cc1ccccc1OCCCN1C(=O)C(C)CN(C=O)c2ccccc21.
What is the InChIKey of 3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The InChIKey is BQNMKOAXHYQUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-16-8-3-6-11-20(16)26-13-7-12-23-19-10-5-4-9-18(19)22(15-24)14-17(2)21(23)25/h3-6,8-11,15,17H,7,12-14H2,1-2H3.
What are the key properties of 3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde has a molecular weight of 352.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is sourced from PubChem (CID 19243519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).