1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde

C13H18N2O2 — CID 22678407

IUPAC1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde
SMILESCOc1ncccc1CN1CCC(C=O)CC1
InChIInChI=1S/C13H18N2O2/c1-17-13-12(3-2-6-14-13)9-15-7-4-11(10-16)5-8-15/h2-3,6,10-11H,4-5,7-9H2,1H3
InChIKeyJMBUILXNUDQSKY-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.50
Rot. Bonds4

About 1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde

1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde (PubChem CID 22678407) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde
PubChem CID22678407
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde
SMILESCOc1ncccc1CN1CCC(C=O)CC1
InChIInChI=1S/C13H18N2O2/c1-17-13-12(3-2-6-14-13)9-15-7-4-11(10-16)5-8-15/h2-3,6,10-11H,4-5,7-9H2,1H3
InChIKeyJMBUILXNUDQSKY-UHFFFAOYSA-N
XLogP1.50
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.50
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 1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde (CID 22678407) is 1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde is COc1ncccc1CN1CCC(C=O)CC1.
What is the InChIKey of 1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde?
The InChIKey is JMBUILXNUDQSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-17-13-12(3-2-6-14-13)9-15-7-4-11(10-16)5-8-15/h2-3,6,10-11H,4-5,7-9H2,1H3.
What are the key properties of 1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde?
1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde has a molecular weight of 234.30 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 22678407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).