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

C23H28N2O3 — CID 19243513

IUPAC5-[2-(4-butan-2-ylphenoxy)ethyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCCC(C)c1ccc(OCCN2C(=O)C(C)CN(C=O)c3ccccc32)cc1
InChIInChI=1S/C23H28N2O3/c1-4-17(2)19-9-11-20(12-10-19)28-14-13-25-22-8-6-5-7-21(22)24(16-26)15-18(3)23(25)27/h5-12,16-18H,4,13-15H2,1-3H3
InChIKeyIGZZAXGXEZLLKJ-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.22
Rot. Bonds7

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

5-[2-(4-butan-2-ylphenoxy)ethyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (PubChem CID 19243513) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 5-[2-(4-butan-2-ylphenoxy)ethyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.

Molecular Properties

Compound Name5-[2-(4-butan-2-ylphenoxy)ethyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
PubChem CID19243513
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name5-[2-(4-butan-2-ylphenoxy)ethyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCCC(C)c1ccc(OCCN2C(=O)C(C)CN(C=O)c3ccccc32)cc1
InChIInChI=1S/C23H28N2O3/c1-4-17(2)19-9-11-20(12-10-19)28-14-13-25-22-8-6-5-7-21(22)24(16-26)15-18(3)23(25)27/h5-12,16-18H,4,13-15H2,1-3H3
InChIKeyIGZZAXGXEZLLKJ-UHFFFAOYSA-N
XLogP4.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-butan-2-ylphenoxy)ethyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The IUPAC name of 5-[2-(4-butan-2-ylphenoxy)ethyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (CID 19243513) is 5-[2-(4-butan-2-ylphenoxy)ethyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.
What is the SMILES notation for 5-[2-(4-butan-2-ylphenoxy)ethyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The canonical SMILES for 5-[2-(4-butan-2-ylphenoxy)ethyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is CCC(C)c1ccc(OCCN2C(=O)C(C)CN(C=O)c3ccccc32)cc1.
What is the InChIKey of 5-[2-(4-butan-2-ylphenoxy)ethyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The InChIKey is IGZZAXGXEZLLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-4-17(2)19-9-11-20(12-10-19)28-14-13-25-22-8-6-5-7-21(22)24(16-26)15-18(3)23(25)27/h5-12,16-18H,4,13-15H2,1-3H3.
What are the key properties of 5-[2-(4-butan-2-ylphenoxy)ethyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
5-[2-(4-butan-2-ylphenoxy)ethyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde has a molecular weight of 380.49 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-butan-2-ylphenoxy)ethyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is sourced from PubChem (CID 19243513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).