4-[3-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde

C18H22N4O3 — CID 146290746

IUPAC4-[3-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
SMILESCCN1CCOc2cc(-c3noc(C4CCN(C=O)CC4)n3)ccc21
InChIInChI=1S/C18H22N4O3/c1-2-22-9-10-24-16-11-14(3-4-15(16)22)17-19-18(25-20-17)13-5-7-21(12-23)8-6-13/h3-4,11-13H,2,5-10H2,1H3
InChIKeyITJGFSOTMYAVOH-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.29
Rot. Bonds4

About 4-[3-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde

4-[3-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde (PubChem CID 146290746) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[3-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
PubChem CID146290746
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name4-[3-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
SMILESCCN1CCOc2cc(-c3noc(C4CCN(C=O)CC4)n3)ccc21
InChIInChI=1S/C18H22N4O3/c1-2-22-9-10-24-16-11-14(3-4-15(16)22)17-19-18(25-20-17)13-5-7-21(12-23)8-6-13/h3-4,11-13H,2,5-10H2,1H3
InChIKeyITJGFSOTMYAVOH-UHFFFAOYSA-N
XLogP2.29
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[3-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 134477962
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
CID 137439420
1-ethyl-1-methylcyclopropane;4-[3-[1-(1-fluoropropan-2-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
CID 142520868
methoxymethane;4-[3-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
CID 142573619
methylcyclobutane;3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
CID 143529828
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
1-[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 46096475
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 134478036
N-[4-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]phenyl]acetamide
CID 50925853
N-[6-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1-benzofuran-3-yl]acetamide
CID 139412760
benzaldehyde;1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone
CID 153382500
1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 42760505

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[3-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde (CID 146290746) is 4-[3-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[3-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde is CCN1CCOc2cc(-c3noc(C4CCN(C=O)CC4)n3)ccc21.
What is the InChIKey of 4-[3-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde?
The InChIKey is ITJGFSOTMYAVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-2-22-9-10-24-16-11-14(3-4-15(16)22)17-19-18(25-20-17)13-5-7-21(12-23)8-6-13/h3-4,11-13H,2,5-10H2,1H3.
What are the key properties of 4-[3-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde?
4-[3-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde has a molecular weight of 342.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 146290746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).