1-[4-(1-methanidylpiperidin-1-ium-4-yl)oxypiperidin-1-yl]ethanone

C13H24N2O2 — CID 88553540

IUPAC1-[4-(1-methanidylpiperidin-1-ium-4-yl)oxypiperidin-1-yl]ethanone
SMILES[CH2-][NH+]1CCC(OC2CCN(C(C)=O)CC2)CC1
InChIInChI=1S/C13H24N2O2/c1-11(16)15-9-5-13(6-10-15)17-12-3-7-14(2)8-4-12/h12-14H,2-10H2,1H3
InChIKeyPCZHNIYUEPRPTB-UHFFFAOYSA-N
MW240.35 g/mol
LogP-0.15
Rot. Bonds2

About 1-[4-(1-methanidylpiperidin-1-ium-4-yl)oxypiperidin-1-yl]ethanone

1-[4-(1-methanidylpiperidin-1-ium-4-yl)oxypiperidin-1-yl]ethanone (PubChem CID 88553540) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-[4-(1-methanidylpiperidin-1-ium-4-yl)oxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-methanidylpiperidin-1-ium-4-yl)oxypiperidin-1-yl]ethanone
PubChem CID88553540
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name1-[4-(1-methanidylpiperidin-1-ium-4-yl)oxypiperidin-1-yl]ethanone
SMILES[CH2-][NH+]1CCC(OC2CCN(C(C)=O)CC2)CC1
InChIInChI=1S/C13H24N2O2/c1-11(16)15-9-5-13(6-10-15)17-12-3-7-14(2)8-4-12/h12-14H,2-10H2,1H3
InChIKeyPCZHNIYUEPRPTB-UHFFFAOYSA-N
XLogP-0.15
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methanidylpiperidin-1-ium-4-yl)oxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(1-methanidylpiperidin-1-ium-4-yl)oxypiperidin-1-yl]ethanone (CID 88553540) is 1-[4-(1-methanidylpiperidin-1-ium-4-yl)oxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1-methanidylpiperidin-1-ium-4-yl)oxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(1-methanidylpiperidin-1-ium-4-yl)oxypiperidin-1-yl]ethanone is [CH2-][NH+]1CCC(OC2CCN(C(C)=O)CC2)CC1.
What is the InChIKey of 1-[4-(1-methanidylpiperidin-1-ium-4-yl)oxypiperidin-1-yl]ethanone?
The InChIKey is PCZHNIYUEPRPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-11(16)15-9-5-13(6-10-15)17-12-3-7-14(2)8-4-12/h12-14H,2-10H2,1H3.
What are the key properties of 1-[4-(1-methanidylpiperidin-1-ium-4-yl)oxypiperidin-1-yl]ethanone?
1-[4-(1-methanidylpiperidin-1-ium-4-yl)oxypiperidin-1-yl]ethanone has a molecular weight of 240.35 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methanidylpiperidin-1-ium-4-yl)oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 88553540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).