2-[4-(aminomethyl)piperidin-1-yl]-2,2-dideuterio-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]acetamide

C12H25N3O — CID 170549396

IUPAC2-[4-(aminomethyl)piperidin-1-yl]-2,2-dideuterio-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]acetamide
SMILES[2H]C([2H])(C(=O)NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])N1CCC(CN)CC1
InChIInChI=1S/C12H25N3O/c1-12(2,3)14-11(16)9-15-6-4-10(8-13)5-7-15/h10H,4-9,13H2,1-3H3,(H,14,16)/i1D3,2D3,3D3,9D2
InChIKeyHLSDBOMELIRZRY-VTSFGHEDSA-N
MW238.42 g/mol
LogP0.57
Rot. Bonds3

About 2-[4-(aminomethyl)piperidin-1-yl]-2,2-dideuterio-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]acetamide

2-[4-(aminomethyl)piperidin-1-yl]-2,2-dideuterio-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]acetamide (PubChem CID 170549396) has the molecular formula C12H25N3O and a molecular weight of 238.42 g/mol. Its IUPAC name is 2-[4-(aminomethyl)piperidin-1-yl]-2,2-dideuterio-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)piperidin-1-yl]-2,2-dideuterio-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]acetamide
PubChem CID170549396
Molecular FormulaC12H25N3O
Molecular Weight238.42 g/mol
Exact Mass238.27
IUPAC Name2-[4-(aminomethyl)piperidin-1-yl]-2,2-dideuterio-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]acetamide
SMILES[2H]C([2H])(C(=O)NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])N1CCC(CN)CC1
InChIInChI=1S/C12H25N3O/c1-12(2,3)14-11(16)9-15-6-4-10(8-13)5-7-15/h10H,4-9,13H2,1-3H3,(H,14,16)/i1D3,2D3,3D3,9D2
InChIKeyHLSDBOMELIRZRY-VTSFGHEDSA-N
XLogP0.57
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-2,2-dideuterio-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]acetamide?
The IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-2,2-dideuterio-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]acetamide (CID 170549396) is 2-[4-(aminomethyl)piperidin-1-yl]-2,2-dideuterio-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)piperidin-1-yl]-2,2-dideuterio-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]acetamide?
The canonical SMILES for 2-[4-(aminomethyl)piperidin-1-yl]-2,2-dideuterio-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]acetamide is [2H]C([2H])(C(=O)NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])N1CCC(CN)CC1.
What is the InChIKey of 2-[4-(aminomethyl)piperidin-1-yl]-2,2-dideuterio-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]acetamide?
The InChIKey is HLSDBOMELIRZRY-VTSFGHEDSA-N. The full InChI is InChI=1S/C12H25N3O/c1-12(2,3)14-11(16)9-15-6-4-10(8-13)5-7-15/h10H,4-9,13H2,1-3H3,(H,14,16)/i1D3,2D3,3D3,9D2.
What are the key properties of 2-[4-(aminomethyl)piperidin-1-yl]-2,2-dideuterio-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]acetamide?
2-[4-(aminomethyl)piperidin-1-yl]-2,2-dideuterio-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]acetamide has a molecular weight of 238.42 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)piperidin-1-yl]-2,2-dideuterio-N-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]acetamide is sourced from PubChem (CID 170549396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).