4-[4-[4-(dimethylamino)-2-methylbutoxy]piperidin-1-yl]butan-2-one;ethane

C18H38N2O2 — CID 171800231

IUPAC4-[4-[4-(dimethylamino)-2-methylbutoxy]piperidin-1-yl]butan-2-one;ethane
SMILESCC.CC(=O)CCN1CCC(OCC(C)CCN(C)C)CC1
InChIInChI=1S/C16H32N2O2.C2H6/c1-14(5-9-17(3)4)13-20-16-7-11-18(12-8-16)10-6-15(2)19;1-2/h14,16H,5-13H2,1-4H3;1-2H3
InChIKeySVCRVWMRMHQKKV-UHFFFAOYSA-N
MW314.51 g/mol
LogP3.06
Rot. Bonds9

About 4-[4-[4-(dimethylamino)-2-methylbutoxy]piperidin-1-yl]butan-2-one;ethane

4-[4-[4-(dimethylamino)-2-methylbutoxy]piperidin-1-yl]butan-2-one;ethane (PubChem CID 171800231) has the molecular formula C18H38N2O2 and a molecular weight of 314.51 g/mol. Its IUPAC name is 4-[4-[4-(dimethylamino)-2-methylbutoxy]piperidin-1-yl]butan-2-one;ethane.

Molecular Properties

Compound Name4-[4-[4-(dimethylamino)-2-methylbutoxy]piperidin-1-yl]butan-2-one;ethane
PubChem CID171800231
Molecular FormulaC18H38N2O2
Molecular Weight314.51 g/mol
Exact Mass314.29
IUPAC Name4-[4-[4-(dimethylamino)-2-methylbutoxy]piperidin-1-yl]butan-2-one;ethane
SMILESCC.CC(=O)CCN1CCC(OCC(C)CCN(C)C)CC1
InChIInChI=1S/C16H32N2O2.C2H6/c1-14(5-9-17(3)4)13-20-16-7-11-18(12-8-16)10-6-15(2)19;1-2/h14,16H,5-13H2,1-4H3;1-2H3
InChIKeySVCRVWMRMHQKKV-UHFFFAOYSA-N
XLogP3.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.51
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(dimethylamino)-2-methylbutoxy]piperidin-1-yl]butan-2-one;ethane?
The IUPAC name of 4-[4-[4-(dimethylamino)-2-methylbutoxy]piperidin-1-yl]butan-2-one;ethane (CID 171800231) is 4-[4-[4-(dimethylamino)-2-methylbutoxy]piperidin-1-yl]butan-2-one;ethane.
What is the SMILES notation for 4-[4-[4-(dimethylamino)-2-methylbutoxy]piperidin-1-yl]butan-2-one;ethane?
The canonical SMILES for 4-[4-[4-(dimethylamino)-2-methylbutoxy]piperidin-1-yl]butan-2-one;ethane is CC.CC(=O)CCN1CCC(OCC(C)CCN(C)C)CC1.
What is the InChIKey of 4-[4-[4-(dimethylamino)-2-methylbutoxy]piperidin-1-yl]butan-2-one;ethane?
The InChIKey is SVCRVWMRMHQKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2.C2H6/c1-14(5-9-17(3)4)13-20-16-7-11-18(12-8-16)10-6-15(2)19;1-2/h14,16H,5-13H2,1-4H3;1-2H3.
What are the key properties of 4-[4-[4-(dimethylamino)-2-methylbutoxy]piperidin-1-yl]butan-2-one;ethane?
4-[4-[4-(dimethylamino)-2-methylbutoxy]piperidin-1-yl]butan-2-one;ethane has a molecular weight of 314.51 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(dimethylamino)-2-methylbutoxy]piperidin-1-yl]butan-2-one;ethane is sourced from PubChem (CID 171800231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).