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

C22H26N2O3 — CID 19243546

IUPAC3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCc1ccccc1OCCCCN1C(=O)C(C)CN(C=O)c2ccccc21
InChIInChI=1S/C22H26N2O3/c1-17-9-3-6-12-21(17)27-14-8-7-13-24-20-11-5-4-10-19(20)23(16-25)15-18(2)22(24)26/h3-6,9-12,16,18H,7-8,13-15H2,1-2H3
InChIKeyDMTNQTQFQKNJKA-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.80
Rot. Bonds7

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

3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (PubChem CID 19243546) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.

Molecular Properties

Compound Name3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
PubChem CID19243546
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCc1ccccc1OCCCCN1C(=O)C(C)CN(C=O)c2ccccc21
InChIInChI=1S/C22H26N2O3/c1-17-9-3-6-12-21(17)27-14-8-7-13-24-20-11-5-4-10-19(20)23(16-25)15-18(2)22(24)26/h3-6,9-12,16,18H,7-8,13-15H2,1-2H3
InChIKeyDMTNQTQFQKNJKA-UHFFFAOYSA-N
XLogP3.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The IUPAC name of 3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (CID 19243546) is 3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.
What is the SMILES notation for 3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The canonical SMILES for 3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is Cc1ccccc1OCCCCN1C(=O)C(C)CN(C=O)c2ccccc21.
What is the InChIKey of 3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The InChIKey is DMTNQTQFQKNJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-17-9-3-6-12-21(17)27-14-8-7-13-24-20-11-5-4-10-19(20)23(16-25)15-18(2)22(24)26/h3-6,9-12,16,18H,7-8,13-15H2,1-2H3.
What are the key properties of 3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde has a molecular weight of 366.46 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is sourced from PubChem (CID 19243546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).