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

C24H30N2O3 — CID 19243542

IUPAC5-[3-(4-tert-butylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCC1CN(C=O)c2ccccc2N(CCCOc2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C24H30N2O3/c1-18-16-25(17-27)21-8-5-6-9-22(21)26(23(18)28)14-7-15-29-20-12-10-19(11-13-20)24(2,3)4/h5-6,8-13,17-18H,7,14-16H2,1-4H3
InChIKeyBINTVKDIOUXABH-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.40
Rot. Bonds6

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

5-[3-(4-tert-butylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (PubChem CID 19243542) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 5-[3-(4-tert-butylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.

Molecular Properties

Compound Name5-[3-(4-tert-butylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
PubChem CID19243542
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name5-[3-(4-tert-butylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCC1CN(C=O)c2ccccc2N(CCCOc2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C24H30N2O3/c1-18-16-25(17-27)21-8-5-6-9-22(21)26(23(18)28)14-7-15-29-20-12-10-19(11-13-20)24(2,3)4/h5-6,8-13,17-18H,7,14-16H2,1-4H3
InChIKeyBINTVKDIOUXABH-UHFFFAOYSA-N
XLogP4.40
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.40
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-(4-tert-butylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The IUPAC name of 5-[3-(4-tert-butylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (CID 19243542) is 5-[3-(4-tert-butylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.
What is the SMILES notation for 5-[3-(4-tert-butylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The canonical SMILES for 5-[3-(4-tert-butylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is CC1CN(C=O)c2ccccc2N(CCCOc2ccc(C(C)(C)C)cc2)C1=O.
What is the InChIKey of 5-[3-(4-tert-butylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The InChIKey is BINTVKDIOUXABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-18-16-25(17-27)21-8-5-6-9-22(21)26(23(18)28)14-7-15-29-20-12-10-19(11-13-20)24(2,3)4/h5-6,8-13,17-18H,7,14-16H2,1-4H3.
What are the key properties of 5-[3-(4-tert-butylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
5-[3-(4-tert-butylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde has a molecular weight of 394.52 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-tert-butylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is sourced from PubChem (CID 19243542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).