6-(1-tert-butylpiperidin-4-yl)-2,2,4,4,6-pentamethylheptan-3-one;ethane

C23H47NO — CID 143828029

IUPAC6-(1-tert-butylpiperidin-4-yl)-2,2,4,4,6-pentamethylheptan-3-one;ethane
SMILESCC.CC(C)(C)C(=O)C(C)(C)CC(C)(C)C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C21H41NO.C2H6/c1-18(2,3)17(23)21(9,10)15-20(7,8)16-11-13-22(14-12-16)19(4,5)6;1-2/h16H,11-15H2,1-10H3;1-2H3
InChIKeyMAUDIJLMSIRQSG-UHFFFAOYSA-N
MW353.64 g/mol
LogP6.58
Rot. Bonds4

About 6-(1-tert-butylpiperidin-4-yl)-2,2,4,4,6-pentamethylheptan-3-one;ethane

6-(1-tert-butylpiperidin-4-yl)-2,2,4,4,6-pentamethylheptan-3-one;ethane (PubChem CID 143828029) has the molecular formula C23H47NO and a molecular weight of 353.64 g/mol. Its IUPAC name is 6-(1-tert-butylpiperidin-4-yl)-2,2,4,4,6-pentamethylheptan-3-one;ethane.

Molecular Properties

Compound Name6-(1-tert-butylpiperidin-4-yl)-2,2,4,4,6-pentamethylheptan-3-one;ethane
PubChem CID143828029
Molecular FormulaC23H47NO
Molecular Weight353.64 g/mol
Exact Mass353.37
IUPAC Name6-(1-tert-butylpiperidin-4-yl)-2,2,4,4,6-pentamethylheptan-3-one;ethane
SMILESCC.CC(C)(C)C(=O)C(C)(C)CC(C)(C)C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C21H41NO.C2H6/c1-18(2,3)17(23)21(9,10)15-20(7,8)16-11-13-22(14-12-16)19(4,5)6;1-2/h16H,11-15H2,1-10H3;1-2H3
InChIKeyMAUDIJLMSIRQSG-UHFFFAOYSA-N
XLogP6.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.64
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(1-tert-butylpiperidin-4-yl)-2,2,4,4,6-pentamethylheptan-3-one;ethane?
The IUPAC name of 6-(1-tert-butylpiperidin-4-yl)-2,2,4,4,6-pentamethylheptan-3-one;ethane (CID 143828029) is 6-(1-tert-butylpiperidin-4-yl)-2,2,4,4,6-pentamethylheptan-3-one;ethane.
What is the SMILES notation for 6-(1-tert-butylpiperidin-4-yl)-2,2,4,4,6-pentamethylheptan-3-one;ethane?
The canonical SMILES for 6-(1-tert-butylpiperidin-4-yl)-2,2,4,4,6-pentamethylheptan-3-one;ethane is CC.CC(C)(C)C(=O)C(C)(C)CC(C)(C)C1CCN(C(C)(C)C)CC1.
What is the InChIKey of 6-(1-tert-butylpiperidin-4-yl)-2,2,4,4,6-pentamethylheptan-3-one;ethane?
The InChIKey is MAUDIJLMSIRQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO.C2H6/c1-18(2,3)17(23)21(9,10)15-20(7,8)16-11-13-22(14-12-16)19(4,5)6;1-2/h16H,11-15H2,1-10H3;1-2H3.
What are the key properties of 6-(1-tert-butylpiperidin-4-yl)-2,2,4,4,6-pentamethylheptan-3-one;ethane?
6-(1-tert-butylpiperidin-4-yl)-2,2,4,4,6-pentamethylheptan-3-one;ethane has a molecular weight of 353.64 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-tert-butylpiperidin-4-yl)-2,2,4,4,6-pentamethylheptan-3-one;ethane is sourced from PubChem (CID 143828029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).