3-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]butan-2-one;molecular hydrogen

C15H32N2O2 — CID 176575738

IUPAC3-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]butan-2-one;molecular hydrogen
SMILESCC(C)NCCOC1CCN(CC(=O)C(C)C)CC1.[H][H]
InChIInChI=1S/C15H30N2O2.H2/c1-12(2)15(18)11-17-8-5-14(6-9-17)19-10-7-16-13(3)4;/h12-14,16H,5-11H2,1-4H3;1H
InChIKeyCVADXKOZIHMEKK-UHFFFAOYSA-N
MW272.43 g/mol
LogP1.94
Rot. Bonds8

About 3-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]butan-2-one;molecular hydrogen

3-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]butan-2-one;molecular hydrogen (PubChem CID 176575738) has the molecular formula C15H32N2O2 and a molecular weight of 272.43 g/mol. Its IUPAC name is 3-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]butan-2-one;molecular hydrogen.

Molecular Properties

Compound Name3-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]butan-2-one;molecular hydrogen
PubChem CID176575738
Molecular FormulaC15H32N2O2
Molecular Weight272.43 g/mol
Exact Mass272.25
IUPAC Name3-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]butan-2-one;molecular hydrogen
SMILESCC(C)NCCOC1CCN(CC(=O)C(C)C)CC1.[H][H]
InChIInChI=1S/C15H30N2O2.H2/c1-12(2)15(18)11-17-8-5-14(6-9-17)19-10-7-16-13(3)4;/h12-14,16H,5-11H2,1-4H3;1H
InChIKeyCVADXKOZIHMEKK-UHFFFAOYSA-N
XLogP1.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]butan-2-one;molecular hydrogen?
The IUPAC name of 3-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]butan-2-one;molecular hydrogen (CID 176575738) is 3-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]butan-2-one;molecular hydrogen.
What is the SMILES notation for 3-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]butan-2-one;molecular hydrogen?
The canonical SMILES for 3-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]butan-2-one;molecular hydrogen is CC(C)NCCOC1CCN(CC(=O)C(C)C)CC1.[H][H].
What is the InChIKey of 3-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]butan-2-one;molecular hydrogen?
The InChIKey is CVADXKOZIHMEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2.H2/c1-12(2)15(18)11-17-8-5-14(6-9-17)19-10-7-16-13(3)4;/h12-14,16H,5-11H2,1-4H3;1H.
What are the key properties of 3-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]butan-2-one;molecular hydrogen?
3-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]butan-2-one;molecular hydrogen has a molecular weight of 272.43 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]piperidin-1-yl]butan-2-one;molecular hydrogen is sourced from PubChem (CID 176575738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).