2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde

C21H21NO4 — CID 134037856

IUPAC2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde
SMILESO=Cc1ccccc1OCC(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H21NO4/c23-14-18-8-4-5-9-19(18)26-15-20(24)22-12-10-17(11-13-22)21(25)16-6-2-1-3-7-16/h1-9,14,17H,10-13,15H2
InChIKeyLGOUUCZVMAGCGM-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.00
Rot. Bonds6

About 2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde

2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde (PubChem CID 134037856) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde.

Molecular Properties

Compound Name2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde
PubChem CID134037856
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde
SMILESO=Cc1ccccc1OCC(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H21NO4/c23-14-18-8-4-5-9-19(18)26-15-20(24)22-12-10-17(11-13-22)21(25)16-6-2-1-3-7-16/h1-9,14,17H,10-13,15H2
InChIKeyLGOUUCZVMAGCGM-UHFFFAOYSA-N
XLogP3.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde 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

2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 4992160
1-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-phenoxyethanone
CID 110394316
1-(4-benzoylpiperidin-1-yl)-2-(2,3-dihydro-1H-inden-5-yloxy)ethanone
CID 26079809
2-(2-formylphenoxy)acetic acid;hydrate
CID 172655034
1-[2-(2-phenylmethoxyphenoxy)acetyl]piperidine-4-carboxamide
CID 119125469
methyl 1-[2-(2-benzylphenoxy)acetyl]piperidine-4-carboxylate
CID 8922558
2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethoxy]benzonitrile
CID 51165397
1-[2-(2-aminophenoxy)acetyl]-N-methylpiperidine-4-carboxamide
CID 43575397
N,N-dimethyl-1-[2-(2-phenylphenoxy)acetyl]piperidine-4-carboxamide
CID 78779545
2-(2,6-dimethylphenoxy)-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone
CID 55956198
2-(2-methoxyphenoxy)-1-[4-(thiophene-2-carbonyl)piperidin-1-yl]ethanone
CID 110394378
2-(2-aminophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43133117

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde?
The IUPAC name of 2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde (CID 134037856) is 2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde.
What is the SMILES notation for 2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde?
The canonical SMILES for 2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde is O=Cc1ccccc1OCC(=O)N1CCC(C(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde?
The InChIKey is LGOUUCZVMAGCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c23-14-18-8-4-5-9-19(18)26-15-20(24)22-12-10-17(11-13-22)21(25)16-6-2-1-3-7-16/h1-9,14,17H,10-13,15H2.
What are the key properties of 2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde?
2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde has a molecular weight of 351.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 134037856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).