4-[(3-propoxypiperidin-1-yl)methyl]oxane-4-carbaldehyde

C15H27NO3 — CID 62391625

IUPAC4-[(3-propoxypiperidin-1-yl)methyl]oxane-4-carbaldehyde
SMILESCCCOC1CCCN(CC2(C=O)CCOCC2)C1
InChIInChI=1S/C15H27NO3/c1-2-8-19-14-4-3-7-16(11-14)12-15(13-17)5-9-18-10-6-15/h13-14H,2-12H2,1H3
InChIKeyLTOKYWPQTJCSFT-UHFFFAOYSA-N
MW269.38 g/mol
LogP1.87
Rot. Bonds6

About 4-[(3-propoxypiperidin-1-yl)methyl]oxane-4-carbaldehyde

4-[(3-propoxypiperidin-1-yl)methyl]oxane-4-carbaldehyde (PubChem CID 62391625) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 4-[(3-propoxypiperidin-1-yl)methyl]oxane-4-carbaldehyde.

Molecular Properties

Compound Name4-[(3-propoxypiperidin-1-yl)methyl]oxane-4-carbaldehyde
PubChem CID62391625
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name4-[(3-propoxypiperidin-1-yl)methyl]oxane-4-carbaldehyde
SMILESCCCOC1CCCN(CC2(C=O)CCOCC2)C1
InChIInChI=1S/C15H27NO3/c1-2-8-19-14-4-3-7-16(11-14)12-15(13-17)5-9-18-10-6-15/h13-14H,2-12H2,1H3
InChIKeyLTOKYWPQTJCSFT-UHFFFAOYSA-N
XLogP1.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-propoxypiperidin-1-yl)methyl]oxane-4-carbaldehyde?
The IUPAC name of 4-[(3-propoxypiperidin-1-yl)methyl]oxane-4-carbaldehyde (CID 62391625) is 4-[(3-propoxypiperidin-1-yl)methyl]oxane-4-carbaldehyde.
What is the SMILES notation for 4-[(3-propoxypiperidin-1-yl)methyl]oxane-4-carbaldehyde?
The canonical SMILES for 4-[(3-propoxypiperidin-1-yl)methyl]oxane-4-carbaldehyde is CCCOC1CCCN(CC2(C=O)CCOCC2)C1.
What is the InChIKey of 4-[(3-propoxypiperidin-1-yl)methyl]oxane-4-carbaldehyde?
The InChIKey is LTOKYWPQTJCSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-2-8-19-14-4-3-7-16(11-14)12-15(13-17)5-9-18-10-6-15/h13-14H,2-12H2,1H3.
What are the key properties of 4-[(3-propoxypiperidin-1-yl)methyl]oxane-4-carbaldehyde?
4-[(3-propoxypiperidin-1-yl)methyl]oxane-4-carbaldehyde has a molecular weight of 269.38 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-propoxypiperidin-1-yl)methyl]oxane-4-carbaldehyde is sourced from PubChem (CID 62391625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).