oxalic acid;1-[4-(3-piperidin-1-ylpropoxy)phenyl]ethanone

C18H25NO6 — CID 2949658

IUPACoxalic acid;1-[4-(3-piperidin-1-ylpropoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H23NO2.C2H2O4/c1-14(18)15-6-8-16(9-7-15)19-13-5-12-17-10-3-2-4-11-17;3-1(4)2(5)6/h6-9H,2-5,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyYCZRZQHIFJATDI-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.30
Rot. Bonds6

About oxalic acid;1-[4-(3-piperidin-1-ylpropoxy)phenyl]ethanone

oxalic acid;1-[4-(3-piperidin-1-ylpropoxy)phenyl]ethanone (PubChem CID 2949658) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is oxalic acid;1-[4-(3-piperidin-1-ylpropoxy)phenyl]ethanone.

Molecular Properties

Compound Nameoxalic acid;1-[4-(3-piperidin-1-ylpropoxy)phenyl]ethanone
PubChem CID2949658
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Nameoxalic acid;1-[4-(3-piperidin-1-ylpropoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H23NO2.C2H2O4/c1-14(18)15-6-8-16(9-7-15)19-13-5-12-17-10-3-2-4-11-17;3-1(4)2(5)6/h6-9H,2-5,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyYCZRZQHIFJATDI-UHFFFAOYSA-N
XLogP2.30
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[4-(3-piperidin-1-ylpropoxy)phenyl]ethanone?
The IUPAC name of oxalic acid;1-[4-(3-piperidin-1-ylpropoxy)phenyl]ethanone (CID 2949658) is oxalic acid;1-[4-(3-piperidin-1-ylpropoxy)phenyl]ethanone.
What is the SMILES notation for oxalic acid;1-[4-(3-piperidin-1-ylpropoxy)phenyl]ethanone?
The canonical SMILES for oxalic acid;1-[4-(3-piperidin-1-ylpropoxy)phenyl]ethanone is CC(=O)c1ccc(OCCCN2CCCCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-[4-(3-piperidin-1-ylpropoxy)phenyl]ethanone?
The InChIKey is YCZRZQHIFJATDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.C2H2O4/c1-14(18)15-6-8-16(9-7-15)19-13-5-12-17-10-3-2-4-11-17;3-1(4)2(5)6/h6-9H,2-5,10-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[4-(3-piperidin-1-ylpropoxy)phenyl]ethanone?
oxalic acid;1-[4-(3-piperidin-1-ylpropoxy)phenyl]ethanone has a molecular weight of 351.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[4-(3-piperidin-1-ylpropoxy)phenyl]ethanone is sourced from PubChem (CID 2949658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).