3-(piperidin-4-ylmethoxy)cyclohexa-1,5-diene-1-carbaldehyde

C13H19NO2 — CID 123391436

IUPAC3-(piperidin-4-ylmethoxy)cyclohexa-1,5-diene-1-carbaldehyde
SMILESO=CC1=CC(OCC2CCNCC2)CC=C1
InChIInChI=1S/C13H19NO2/c15-9-12-2-1-3-13(8-12)16-10-11-4-6-14-7-5-11/h1-2,8-9,11,13-14H,3-7,10H2
InChIKeyGCVDXINRFOPQBT-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.46
Rot. Bonds4

About 3-(piperidin-4-ylmethoxy)cyclohexa-1,5-diene-1-carbaldehyde

3-(piperidin-4-ylmethoxy)cyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 123391436) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(piperidin-4-ylmethoxy)cyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name3-(piperidin-4-ylmethoxy)cyclohexa-1,5-diene-1-carbaldehyde
PubChem CID123391436
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(piperidin-4-ylmethoxy)cyclohexa-1,5-diene-1-carbaldehyde
SMILESO=CC1=CC(OCC2CCNCC2)CC=C1
InChIInChI=1S/C13H19NO2/c15-9-12-2-1-3-13(8-12)16-10-11-4-6-14-7-5-11/h1-2,8-9,11,13-14H,3-7,10H2
InChIKeyGCVDXINRFOPQBT-UHFFFAOYSA-N
XLogP1.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-4-ylmethoxy)cyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 3-(piperidin-4-ylmethoxy)cyclohexa-1,5-diene-1-carbaldehyde (CID 123391436) is 3-(piperidin-4-ylmethoxy)cyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 3-(piperidin-4-ylmethoxy)cyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 3-(piperidin-4-ylmethoxy)cyclohexa-1,5-diene-1-carbaldehyde is O=CC1=CC(OCC2CCNCC2)CC=C1.
What is the InChIKey of 3-(piperidin-4-ylmethoxy)cyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is GCVDXINRFOPQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c15-9-12-2-1-3-13(8-12)16-10-11-4-6-14-7-5-11/h1-2,8-9,11,13-14H,3-7,10H2.
What are the key properties of 3-(piperidin-4-ylmethoxy)cyclohexa-1,5-diene-1-carbaldehyde?
3-(piperidin-4-ylmethoxy)cyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 221.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-4-ylmethoxy)cyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 123391436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).