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

C22H26N2O3 — CID 19243534

IUPAC5-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCc1cc(C)cc(OCCCN2C(=O)C(C)CN(C=O)c3ccccc32)c1
InChIInChI=1S/C22H26N2O3/c1-16-11-17(2)13-19(12-16)27-10-6-9-24-21-8-5-4-7-20(21)23(15-25)14-18(3)22(24)26/h4-5,7-8,11-13,15,18H,6,9-10,14H2,1-3H3
InChIKeyCDMQOWBNCLOKHG-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.72
Rot. Bonds6

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

5-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (PubChem CID 19243534) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 5-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.

Molecular Properties

Compound Name5-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
PubChem CID19243534
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name5-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCc1cc(C)cc(OCCCN2C(=O)C(C)CN(C=O)c3ccccc32)c1
InChIInChI=1S/C22H26N2O3/c1-16-11-17(2)13-19(12-16)27-10-6-9-24-21-8-5-4-7-20(21)23(15-25)14-18(3)22(24)26/h4-5,7-8,11-13,15,18H,6,9-10,14H2,1-3H3
InChIKeyCDMQOWBNCLOKHG-UHFFFAOYSA-N
XLogP3.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.72
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 5-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The IUPAC name of 5-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (CID 19243534) is 5-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.
What is the SMILES notation for 5-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The canonical SMILES for 5-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is Cc1cc(C)cc(OCCCN2C(=O)C(C)CN(C=O)c3ccccc32)c1.
What is the InChIKey of 5-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The InChIKey is CDMQOWBNCLOKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16-11-17(2)13-19(12-16)27-10-6-9-24-21-8-5-4-7-20(21)23(15-25)14-18(3)22(24)26/h4-5,7-8,11-13,15,18H,6,9-10,14H2,1-3H3.
What are the key properties of 5-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
5-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde has a molecular weight of 366.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is sourced from PubChem (CID 19243534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).