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

C20H21ClN2O3 — CID 19243531

IUPAC5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCC1CN(C=O)c2ccccc2N(CCCOc2ccccc2Cl)C1=O
InChIInChI=1S/C20H21ClN2O3/c1-15-13-22(14-24)17-8-3-4-9-18(17)23(20(15)25)11-6-12-26-19-10-5-2-7-16(19)21/h2-5,7-10,14-15H,6,11-13H2,1H3
InChIKeyCUQUBKZWFHIVIZ-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.75
Rot. Bonds6

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

5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (PubChem CID 19243531) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.

Molecular Properties

Compound Name5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
PubChem CID19243531
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCC1CN(C=O)c2ccccc2N(CCCOc2ccccc2Cl)C1=O
InChIInChI=1S/C20H21ClN2O3/c1-15-13-22(14-24)17-8-3-4-9-18(17)23(20(15)25)11-6-12-26-19-10-5-2-7-16(19)21/h2-5,7-10,14-15H,6,11-13H2,1H3
InChIKeyCUQUBKZWFHIVIZ-UHFFFAOYSA-N
XLogP3.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.75
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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Related Compounds

2-(2-chlorophenoxy)-N-[2-(4-propionyl-1-piperazinyl)phenyl]acetamide
CID 2944012
5-[2-(2,5-dichlorophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 16324627
4-(2,4-Dichlorophenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2168422
5-[(4-chlorophenoxy)acetyl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 20898924
2-(4-Chlorophenoxy)-1-(5-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-YL)ethan-1-one
CID 91911954
4-(2-chloro-4-fluorophenoxy)-N-ethyl-N-phenylbut-2-ynamide
CID 67922438
N-[2-(4-acetylpiperazin-1-yl)phenyl]-2-(2-chlorophenoxy)acetamide
CID 3161435
(4R)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8247277
(4S)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8247281
5-[2-[2-(2-chlorophenoxy)ethyl-methylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 24595025
(4R)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 29427387
(4S)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 29427391

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The IUPAC name of 5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (CID 19243531) is 5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.
What is the SMILES notation for 5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The canonical SMILES for 5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is CC1CN(C=O)c2ccccc2N(CCCOc2ccccc2Cl)C1=O.
What is the InChIKey of 5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The InChIKey is CUQUBKZWFHIVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-15-13-22(14-24)17-8-3-4-9-18(17)23(20(15)25)11-6-12-26-19-10-5-2-7-16(19)21/h2-5,7-10,14-15H,6,11-13H2,1H3.
What are the key properties of 5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde has a molecular weight of 372.85 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is sourced from PubChem (CID 19243531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).