1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one

C18H33N3O2 — CID 75469794

IUPAC1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one
SMILESCC(C(=O)N1CCN(C2CCCN(C)C2)CC1)C1CCOCC1
InChIInChI=1S/C18H33N3O2/c1-15(16-5-12-23-13-6-16)18(22)21-10-8-20(9-11-21)17-4-3-7-19(2)14-17/h15-17H,3-14H2,1-2H3
InChIKeyJKORMYSATIEDDK-UHFFFAOYSA-N
MW323.48 g/mol
LogP1.29
Rot. Bonds3

About 1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one

1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one (PubChem CID 75469794) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one
PubChem CID75469794
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one
SMILESCC(C(=O)N1CCN(C2CCCN(C)C2)CC1)C1CCOCC1
InChIInChI=1S/C18H33N3O2/c1-15(16-5-12-23-13-6-16)18(22)21-10-8-20(9-11-21)17-4-3-7-19(2)14-17/h15-17H,3-14H2,1-2H3
InChIKeyJKORMYSATIEDDK-UHFFFAOYSA-N
XLogP1.29
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one?
The IUPAC name of 1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one (CID 75469794) is 1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one?
The canonical SMILES for 1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one is CC(C(=O)N1CCN(C2CCCN(C)C2)CC1)C1CCOCC1.
What is the InChIKey of 1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one?
The InChIKey is JKORMYSATIEDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-15(16-5-12-23-13-6-16)18(22)21-10-8-20(9-11-21)17-4-3-7-19(2)14-17/h15-17H,3-14H2,1-2H3.
What are the key properties of 1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one?
1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one has a molecular weight of 323.48 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one is sourced from PubChem (CID 75469794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).