3-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-phenylpropanal

C17H25NO2 — CID 102966874

IUPAC3-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-phenylpropanal
SMILESCOC1CN(CC(C)(C=O)c2ccccc2)CCC1C
InChIInChI=1S/C17H25NO2/c1-14-9-10-18(11-16(14)20-3)12-17(2,13-19)15-7-5-4-6-8-15/h4-8,13-14,16H,9-12H2,1-3H3
InChIKeyRIDWWWBWHWPNHC-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.50
Rot. Bonds5

About 3-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-phenylpropanal

3-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-phenylpropanal (PubChem CID 102966874) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-phenylpropanal.

Molecular Properties

Compound Name3-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-phenylpropanal
PubChem CID102966874
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-phenylpropanal
SMILESCOC1CN(CC(C)(C=O)c2ccccc2)CCC1C
InChIInChI=1S/C17H25NO2/c1-14-9-10-18(11-16(14)20-3)12-17(2,13-19)15-7-5-4-6-8-15/h4-8,13-14,16H,9-12H2,1-3H3
InChIKeyRIDWWWBWHWPNHC-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
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-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-phenylpropanal?
The IUPAC name of 3-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-phenylpropanal (CID 102966874) is 3-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-phenylpropanal.
What is the SMILES notation for 3-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-phenylpropanal?
The canonical SMILES for 3-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-phenylpropanal is COC1CN(CC(C)(C=O)c2ccccc2)CCC1C.
What is the InChIKey of 3-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-phenylpropanal?
The InChIKey is RIDWWWBWHWPNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-14-9-10-18(11-16(14)20-3)12-17(2,13-19)15-7-5-4-6-8-15/h4-8,13-14,16H,9-12H2,1-3H3.
What are the key properties of 3-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-phenylpropanal?
3-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-phenylpropanal has a molecular weight of 275.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-phenylpropanal is sourced from PubChem (CID 102966874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).