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

C22H26N2O4 — CID 19243562

IUPAC5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCOc1ccc(OCCCCN2C(=O)C(C)CN(C=O)c3ccccc32)cc1
InChIInChI=1S/C22H26N2O4/c1-17-15-23(16-25)20-7-3-4-8-21(20)24(22(17)26)13-5-6-14-28-19-11-9-18(27-2)10-12-19/h3-4,7-12,16-17H,5-6,13-15H2,1-2H3
InChIKeyYWDGIERNWDKMMT-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.50
Rot. Bonds8

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

5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (PubChem CID 19243562) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.

Molecular Properties

Compound Name5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
PubChem CID19243562
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCOc1ccc(OCCCCN2C(=O)C(C)CN(C=O)c3ccccc32)cc1
InChIInChI=1S/C22H26N2O4/c1-17-15-23(16-25)20-7-3-4-8-21(20)24(22(17)26)13-5-6-14-28-19-11-9-18(27-2)10-12-19/h3-4,7-12,16-17H,5-6,13-15H2,1-2H3
InChIKeyYWDGIERNWDKMMT-UHFFFAOYSA-N
XLogP3.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(4-tert-butylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243542
3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243546
5-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243534
5-[2-(4-butan-2-ylphenoxy)ethyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243513
3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243519
5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243531
1-benzoyl-5-[2-(4-methoxyphenoxy)ethyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243669
1-benzoyl-3-methyl-5-[4-(4-methylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243566
1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243584
(3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 40899873
N,N-diethyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide
CID 19243480
3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 73403160

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The IUPAC name of 5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (CID 19243562) is 5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.
What is the SMILES notation for 5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The canonical SMILES for 5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is COc1ccc(OCCCCN2C(=O)C(C)CN(C=O)c3ccccc32)cc1.
What is the InChIKey of 5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The InChIKey is YWDGIERNWDKMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-17-15-23(16-25)20-7-3-4-8-21(20)24(22(17)26)13-5-6-14-28-19-11-9-18(27-2)10-12-19/h3-4,7-12,16-17H,5-6,13-15H2,1-2H3.
What are the key properties of 5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde has a molecular weight of 382.46 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is sourced from PubChem (CID 19243562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).