2,2-dimethyl-1-propan-2-ylpiperidin-3-one;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine

C21H45N3O — CID 157059230

IUPAC2,2-dimethyl-1-propan-2-ylpiperidin-3-one;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine
SMILESC.CC(C)N1CCCC(=O)C1(C)C.CC(C)N1CCN(C)CC1(C)C
InChIInChI=1S/C10H22N2.C10H19NO.CH4/c1-9(2)12-7-6-11(5)8-10(12,3)4;1-8(2)11-7-5-6-9(12)10(11,3)4;/h9H,6-8H2,1-5H3;8H,5-7H2,1-4H3;1H4
InChIKeyABCWUTAJNPVHHT-UHFFFAOYSA-N
MW355.61 g/mol
LogP3.90
Rot. Bonds2

About 2,2-dimethyl-1-propan-2-ylpiperidin-3-one;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine

2,2-dimethyl-1-propan-2-ylpiperidin-3-one;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine (PubChem CID 157059230) has the molecular formula C21H45N3O and a molecular weight of 355.61 g/mol. Its IUPAC name is 2,2-dimethyl-1-propan-2-ylpiperidin-3-one;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine.

Molecular Properties

Compound Name2,2-dimethyl-1-propan-2-ylpiperidin-3-one;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine
PubChem CID157059230
Molecular FormulaC21H45N3O
Molecular Weight355.61 g/mol
Exact Mass355.36
IUPAC Name2,2-dimethyl-1-propan-2-ylpiperidin-3-one;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine
SMILESC.CC(C)N1CCCC(=O)C1(C)C.CC(C)N1CCN(C)CC1(C)C
InChIInChI=1S/C10H22N2.C10H19NO.CH4/c1-9(2)12-7-6-11(5)8-10(12,3)4;1-8(2)11-7-5-6-9(12)10(11,3)4;/h9H,6-8H2,1-5H3;8H,5-7H2,1-4H3;1H4
InChIKeyABCWUTAJNPVHHT-UHFFFAOYSA-N
XLogP3.90
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.61
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-propan-2-ylpiperidin-3-one;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine?
The IUPAC name of 2,2-dimethyl-1-propan-2-ylpiperidin-3-one;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine (CID 157059230) is 2,2-dimethyl-1-propan-2-ylpiperidin-3-one;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine.
What is the SMILES notation for 2,2-dimethyl-1-propan-2-ylpiperidin-3-one;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine?
The canonical SMILES for 2,2-dimethyl-1-propan-2-ylpiperidin-3-one;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine is C.CC(C)N1CCCC(=O)C1(C)C.CC(C)N1CCN(C)CC1(C)C.
What is the InChIKey of 2,2-dimethyl-1-propan-2-ylpiperidin-3-one;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine?
The InChIKey is ABCWUTAJNPVHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2.C10H19NO.CH4/c1-9(2)12-7-6-11(5)8-10(12,3)4;1-8(2)11-7-5-6-9(12)10(11,3)4;/h9H,6-8H2,1-5H3;8H,5-7H2,1-4H3;1H4.
What are the key properties of 2,2-dimethyl-1-propan-2-ylpiperidin-3-one;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine?
2,2-dimethyl-1-propan-2-ylpiperidin-3-one;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine has a molecular weight of 355.61 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-propan-2-ylpiperidin-3-one;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine is sourced from PubChem (CID 157059230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).