2-(3-amino-3-benzyl-2-oxopiperidin-1-yl)acetaldehyde

C14H18N2O2 — CID 173329951

IUPAC2-(3-amino-3-benzyl-2-oxopiperidin-1-yl)acetaldehyde
SMILESNC1(Cc2ccccc2)CCCN(CC=O)C1=O
InChIInChI=1S/C14H18N2O2/c15-14(11-12-5-2-1-3-6-12)7-4-8-16(9-10-17)13(14)18/h1-3,5-6,10H,4,7-9,11,15H2
InChIKeyXKSQBSRMFDJSBL-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.75
Rot. Bonds4

About 2-(3-amino-3-benzyl-2-oxopiperidin-1-yl)acetaldehyde

2-(3-amino-3-benzyl-2-oxopiperidin-1-yl)acetaldehyde (PubChem CID 173329951) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(3-amino-3-benzyl-2-oxopiperidin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-amino-3-benzyl-2-oxopiperidin-1-yl)acetaldehyde
PubChem CID173329951
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-(3-amino-3-benzyl-2-oxopiperidin-1-yl)acetaldehyde
SMILESNC1(Cc2ccccc2)CCCN(CC=O)C1=O
InChIInChI=1S/C14H18N2O2/c15-14(11-12-5-2-1-3-6-12)7-4-8-16(9-10-17)13(14)18/h1-3,5-6,10H,4,7-9,11,15H2
InChIKeyXKSQBSRMFDJSBL-UHFFFAOYSA-N
XLogP0.75
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.75
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 2-(3-amino-3-benzyl-2-oxopiperidin-1-yl)acetaldehyde?
The IUPAC name of 2-(3-amino-3-benzyl-2-oxopiperidin-1-yl)acetaldehyde (CID 173329951) is 2-(3-amino-3-benzyl-2-oxopiperidin-1-yl)acetaldehyde.
What is the SMILES notation for 2-(3-amino-3-benzyl-2-oxopiperidin-1-yl)acetaldehyde?
The canonical SMILES for 2-(3-amino-3-benzyl-2-oxopiperidin-1-yl)acetaldehyde is NC1(Cc2ccccc2)CCCN(CC=O)C1=O.
What is the InChIKey of 2-(3-amino-3-benzyl-2-oxopiperidin-1-yl)acetaldehyde?
The InChIKey is XKSQBSRMFDJSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c15-14(11-12-5-2-1-3-6-12)7-4-8-16(9-10-17)13(14)18/h1-3,5-6,10H,4,7-9,11,15H2.
What are the key properties of 2-(3-amino-3-benzyl-2-oxopiperidin-1-yl)acetaldehyde?
2-(3-amino-3-benzyl-2-oxopiperidin-1-yl)acetaldehyde has a molecular weight of 246.31 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-benzyl-2-oxopiperidin-1-yl)acetaldehyde is sourced from PubChem (CID 173329951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).