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

C13H19N3O2 — CID 167168467

IUPAC3-[[(1-methyl-2-oxo-4-pyridinyl)amino]methyl]piperidine-3-carbaldehyde
SMILESCn1ccc(NCC2(C=O)CCCNC2)cc1=O
InChIInChI=1S/C13H19N3O2/c1-16-6-3-11(7-12(16)18)15-9-13(10-17)4-2-5-14-8-13/h3,6-7,10,14-15H,2,4-5,8-9H2,1H3
InChIKeyRROQVATVVPJOOY-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.37
Rot. Bonds4

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

3-[[(1-methyl-2-oxo-4-pyridinyl)amino]methyl]piperidine-3-carbaldehyde (PubChem CID 167168467) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[[(1-methyl-2-oxo-4-pyridinyl)amino]methyl]piperidine-3-carbaldehyde.

Molecular Properties

Compound Name3-[[(1-methyl-2-oxo-4-pyridinyl)amino]methyl]piperidine-3-carbaldehyde
PubChem CID167168467
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-[[(1-methyl-2-oxo-4-pyridinyl)amino]methyl]piperidine-3-carbaldehyde
SMILESCn1ccc(NCC2(C=O)CCCNC2)cc1=O
InChIInChI=1S/C13H19N3O2/c1-16-6-3-11(7-12(16)18)15-9-13(10-17)4-2-5-14-8-13/h3,6-7,10,14-15H,2,4-5,8-9H2,1H3
InChIKeyRROQVATVVPJOOY-UHFFFAOYSA-N
XLogP0.37
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(1-methyl-2-oxo-4-pyridinyl)amino]methyl]piperidine-3-carbaldehyde?
The IUPAC name of 3-[[(1-methyl-2-oxo-4-pyridinyl)amino]methyl]piperidine-3-carbaldehyde (CID 167168467) is 3-[[(1-methyl-2-oxo-4-pyridinyl)amino]methyl]piperidine-3-carbaldehyde.
What is the SMILES notation for 3-[[(1-methyl-2-oxo-4-pyridinyl)amino]methyl]piperidine-3-carbaldehyde?
The canonical SMILES for 3-[[(1-methyl-2-oxo-4-pyridinyl)amino]methyl]piperidine-3-carbaldehyde is Cn1ccc(NCC2(C=O)CCCNC2)cc1=O.
What is the InChIKey of 3-[[(1-methyl-2-oxo-4-pyridinyl)amino]methyl]piperidine-3-carbaldehyde?
The InChIKey is RROQVATVVPJOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-16-6-3-11(7-12(16)18)15-9-13(10-17)4-2-5-14-8-13/h3,6-7,10,14-15H,2,4-5,8-9H2,1H3.
What are the key properties of 3-[[(1-methyl-2-oxo-4-pyridinyl)amino]methyl]piperidine-3-carbaldehyde?
3-[[(1-methyl-2-oxo-4-pyridinyl)amino]methyl]piperidine-3-carbaldehyde has a molecular weight of 249.31 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-methyl-2-oxo-4-pyridinyl)amino]methyl]piperidine-3-carbaldehyde is sourced from PubChem (CID 167168467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).