2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetaldehyde

C9H16N2O2 — CID 21030954

IUPAC2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetaldehyde
SMILESCN(C)C1CCN(C(=O)C=O)CC1
InChIInChI=1S/C9H16N2O2/c1-10(2)8-3-5-11(6-4-8)9(13)7-12/h7-8H,3-6H2,1-2H3
InChIKeyLLYYOAWOMAIGSH-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.26
Rot. Bonds2

About 2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetaldehyde

2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetaldehyde (PubChem CID 21030954) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetaldehyde
PubChem CID21030954
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetaldehyde
SMILESCN(C)C1CCN(C(=O)C=O)CC1
InChIInChI=1S/C9H16N2O2/c1-10(2)8-3-5-11(6-4-8)9(13)7-12/h7-8H,3-6H2,1-2H3
InChIKeyLLYYOAWOMAIGSH-UHFFFAOYSA-N
XLogP-0.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetaldehyde (CID 21030954) is 2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetaldehyde is CN(C)C1CCN(C(=O)C=O)CC1.
What is the InChIKey of 2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetaldehyde?
The InChIKey is LLYYOAWOMAIGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-10(2)8-3-5-11(6-4-8)9(13)7-12/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetaldehyde?
2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetaldehyde has a molecular weight of 184.24 g/mol, XLogP of -0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 21030954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).