3-[4-(2-ethoxyethoxy)-3-pyridinyl]azetidine-1-carbaldehyde

C13H18N2O3 — CID 172584900

IUPAC3-[4-(2-ethoxyethoxy)-3-pyridinyl]azetidine-1-carbaldehyde
SMILESCCOCCOc1ccncc1C1CN(C=O)C1
InChIInChI=1S/C13H18N2O3/c1-2-17-5-6-18-13-3-4-14-7-12(13)11-8-15(9-11)10-16/h3-4,7,10-11H,2,5-6,8-9H2,1H3
InChIKeyQWVIKTIQXHRFEN-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.05
Rot. Bonds7

About 3-[4-(2-ethoxyethoxy)-3-pyridinyl]azetidine-1-carbaldehyde

3-[4-(2-ethoxyethoxy)-3-pyridinyl]azetidine-1-carbaldehyde (PubChem CID 172584900) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[4-(2-ethoxyethoxy)-3-pyridinyl]azetidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[4-(2-ethoxyethoxy)-3-pyridinyl]azetidine-1-carbaldehyde
PubChem CID172584900
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[4-(2-ethoxyethoxy)-3-pyridinyl]azetidine-1-carbaldehyde
SMILESCCOCCOc1ccncc1C1CN(C=O)C1
InChIInChI=1S/C13H18N2O3/c1-2-17-5-6-18-13-3-4-14-7-12(13)11-8-15(9-11)10-16/h3-4,7,10-11H,2,5-6,8-9H2,1H3
InChIKeyQWVIKTIQXHRFEN-UHFFFAOYSA-N
XLogP1.05
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.05
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethoxyethoxy)-3-pyridinyl]azetidine-1-carbaldehyde?
The IUPAC name of 3-[4-(2-ethoxyethoxy)-3-pyridinyl]azetidine-1-carbaldehyde (CID 172584900) is 3-[4-(2-ethoxyethoxy)-3-pyridinyl]azetidine-1-carbaldehyde.
What is the SMILES notation for 3-[4-(2-ethoxyethoxy)-3-pyridinyl]azetidine-1-carbaldehyde?
The canonical SMILES for 3-[4-(2-ethoxyethoxy)-3-pyridinyl]azetidine-1-carbaldehyde is CCOCCOc1ccncc1C1CN(C=O)C1.
What is the InChIKey of 3-[4-(2-ethoxyethoxy)-3-pyridinyl]azetidine-1-carbaldehyde?
The InChIKey is QWVIKTIQXHRFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-17-5-6-18-13-3-4-14-7-12(13)11-8-15(9-11)10-16/h3-4,7,10-11H,2,5-6,8-9H2,1H3.
What are the key properties of 3-[4-(2-ethoxyethoxy)-3-pyridinyl]azetidine-1-carbaldehyde?
3-[4-(2-ethoxyethoxy)-3-pyridinyl]azetidine-1-carbaldehyde has a molecular weight of 250.30 g/mol, XLogP of 1.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethoxyethoxy)-3-pyridinyl]azetidine-1-carbaldehyde is sourced from PubChem (CID 172584900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).