ethane;1-[3-[(1-methylpiperidin-4-yl)oxymethyl]pyrrolidin-1-yl]pentan-3-one

C18H36N2O2 — CID 171800401

IUPACethane;1-[3-[(1-methylpiperidin-4-yl)oxymethyl]pyrrolidin-1-yl]pentan-3-one
SMILESCC.CCC(=O)CCN1CCC(COC2CCN(C)CC2)C1
InChIInChI=1S/C16H30N2O2.C2H6/c1-3-15(19)5-11-18-10-4-14(12-18)13-20-16-6-8-17(2)9-7-16;1-2/h14,16H,3-13H2,1-2H3;1-2H3
InChIKeyWEZMGHCFFDLNTH-UHFFFAOYSA-N
MW312.50 g/mol
LogP2.81
Rot. Bonds7

About ethane;1-[3-[(1-methylpiperidin-4-yl)oxymethyl]pyrrolidin-1-yl]pentan-3-one

ethane;1-[3-[(1-methylpiperidin-4-yl)oxymethyl]pyrrolidin-1-yl]pentan-3-one (PubChem CID 171800401) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is ethane;1-[3-[(1-methylpiperidin-4-yl)oxymethyl]pyrrolidin-1-yl]pentan-3-one.

Molecular Properties

Compound Nameethane;1-[3-[(1-methylpiperidin-4-yl)oxymethyl]pyrrolidin-1-yl]pentan-3-one
PubChem CID171800401
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Nameethane;1-[3-[(1-methylpiperidin-4-yl)oxymethyl]pyrrolidin-1-yl]pentan-3-one
SMILESCC.CCC(=O)CCN1CCC(COC2CCN(C)CC2)C1
InChIInChI=1S/C16H30N2O2.C2H6/c1-3-15(19)5-11-18-10-4-14(12-18)13-20-16-6-8-17(2)9-7-16;1-2/h14,16H,3-13H2,1-2H3;1-2H3
InChIKeyWEZMGHCFFDLNTH-UHFFFAOYSA-N
XLogP2.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-[(1-methylpiperidin-4-yl)oxymethyl]pyrrolidin-1-yl]pentan-3-one?
The IUPAC name of ethane;1-[3-[(1-methylpiperidin-4-yl)oxymethyl]pyrrolidin-1-yl]pentan-3-one (CID 171800401) is ethane;1-[3-[(1-methylpiperidin-4-yl)oxymethyl]pyrrolidin-1-yl]pentan-3-one.
What is the SMILES notation for ethane;1-[3-[(1-methylpiperidin-4-yl)oxymethyl]pyrrolidin-1-yl]pentan-3-one?
The canonical SMILES for ethane;1-[3-[(1-methylpiperidin-4-yl)oxymethyl]pyrrolidin-1-yl]pentan-3-one is CC.CCC(=O)CCN1CCC(COC2CCN(C)CC2)C1.
What is the InChIKey of ethane;1-[3-[(1-methylpiperidin-4-yl)oxymethyl]pyrrolidin-1-yl]pentan-3-one?
The InChIKey is WEZMGHCFFDLNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2.C2H6/c1-3-15(19)5-11-18-10-4-14(12-18)13-20-16-6-8-17(2)9-7-16;1-2/h14,16H,3-13H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[3-[(1-methylpiperidin-4-yl)oxymethyl]pyrrolidin-1-yl]pentan-3-one?
ethane;1-[3-[(1-methylpiperidin-4-yl)oxymethyl]pyrrolidin-1-yl]pentan-3-one has a molecular weight of 312.50 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-[(1-methylpiperidin-4-yl)oxymethyl]pyrrolidin-1-yl]pentan-3-one is sourced from PubChem (CID 171800401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).