(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-propan-2-ylpiperidin-3-one;6,6-dimethyl-1-propan-2-ylpiperidin-3-one;2,2,4-trimethyl-1-propan-2-ylpiperazine

C39H80N6O2 — CID 157086794

IUPAC(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-propan-2-ylpiperidin-3-one;6,6-dimethyl-1-propan-2-ylpiperidin-3-one;2,2,4-trimethyl-1-propan-2-ylpiperazine
SMILESCC(C)N1CC(=O)CCC1(C)C.CC(C)N1CCCC(=O)C1(C)C.CC(C)N1CCN(C)CC1(C)C.CC(C)N1CCN(C)[C@@H](C)C1
InChIInChI=1S/C10H22N2.2C10H19NO.C9H20N2/c1-9(2)12-7-6-11(5)8-10(12,3)4;1-8(2)11-7-9(12)5-6-10(11,3)4;1-8(2)11-7-5-6-9(12)10(11,3)4;1-8(2)11-6-5-10(4)9(3)7-11/h9H,6-8H2,1-5H3;2*8H,5-7H2,1-4H3;8-9H,5-7H2,1-4H3/t;;;9-/m...0/s1
InChIKeyAEEJSNYLAQZUFR-RWYKCJGHSA-N
MW665.11 g/mol
LogP6.13
Rot. Bonds4

About (2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-propan-2-ylpiperidin-3-one;6,6-dimethyl-1-propan-2-ylpiperidin-3-one;2,2,4-trimethyl-1-propan-2-ylpiperazine

(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-propan-2-ylpiperidin-3-one;6,6-dimethyl-1-propan-2-ylpiperidin-3-one;2,2,4-trimethyl-1-propan-2-ylpiperazine (PubChem CID 157086794) has the molecular formula C39H80N6O2 and a molecular weight of 665.11 g/mol. Its IUPAC name is (2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-propan-2-ylpiperidin-3-one;6,6-dimethyl-1-propan-2-ylpiperidin-3-one;2,2,4-trimethyl-1-propan-2-ylpiperazine.

Molecular Properties

Compound Name(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-propan-2-ylpiperidin-3-one;6,6-dimethyl-1-propan-2-ylpiperidin-3-one;2,2,4-trimethyl-1-propan-2-ylpiperazine
PubChem CID157086794
Molecular FormulaC39H80N6O2
Molecular Weight665.11 g/mol
Exact Mass664.63
IUPAC Name(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-propan-2-ylpiperidin-3-one;6,6-dimethyl-1-propan-2-ylpiperidin-3-one;2,2,4-trimethyl-1-propan-2-ylpiperazine
SMILESCC(C)N1CC(=O)CCC1(C)C.CC(C)N1CCCC(=O)C1(C)C.CC(C)N1CCN(C)CC1(C)C.CC(C)N1CCN(C)[C@@H](C)C1
InChIInChI=1S/C10H22N2.2C10H19NO.C9H20N2/c1-9(2)12-7-6-11(5)8-10(12,3)4;1-8(2)11-7-9(12)5-6-10(11,3)4;1-8(2)11-7-5-6-9(12)10(11,3)4;1-8(2)11-6-5-10(4)9(3)7-11/h9H,6-8H2,1-5H3;2*8H,5-7H2,1-4H3;8-9H,5-7H2,1-4H3/t;;;9-/m...0/s1
InChIKeyAEEJSNYLAQZUFR-RWYKCJGHSA-N
XLogP6.13
TPSA53.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.11
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-propan-2-ylpiperidin-3-one;6,6-dimethyl-1-propan-2-ylpiperidin-3-one;2,2,4-trimethyl-1-propan-2-ylpiperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-propan-2-ylpiperidin-3-one;6,6-dimethyl-1-propan-2-ylpiperidin-3-one;2,2,4-trimethyl-1-propan-2-ylpiperazine?
The IUPAC name of (2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-propan-2-ylpiperidin-3-one;6,6-dimethyl-1-propan-2-ylpiperidin-3-one;2,2,4-trimethyl-1-propan-2-ylpiperazine (CID 157086794) is (2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-propan-2-ylpiperidin-3-one;6,6-dimethyl-1-propan-2-ylpiperidin-3-one;2,2,4-trimethyl-1-propan-2-ylpiperazine.
What is the SMILES notation for (2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-propan-2-ylpiperidin-3-one;6,6-dimethyl-1-propan-2-ylpiperidin-3-one;2,2,4-trimethyl-1-propan-2-ylpiperazine?
The canonical SMILES for (2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-propan-2-ylpiperidin-3-one;6,6-dimethyl-1-propan-2-ylpiperidin-3-one;2,2,4-trimethyl-1-propan-2-ylpiperazine is CC(C)N1CC(=O)CCC1(C)C.CC(C)N1CCCC(=O)C1(C)C.CC(C)N1CCN(C)CC1(C)C.CC(C)N1CCN(C)[C@@H](C)C1.
What is the InChIKey of (2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-propan-2-ylpiperidin-3-one;6,6-dimethyl-1-propan-2-ylpiperidin-3-one;2,2,4-trimethyl-1-propan-2-ylpiperazine?
The InChIKey is AEEJSNYLAQZUFR-RWYKCJGHSA-N. The full InChI is InChI=1S/C10H22N2.2C10H19NO.C9H20N2/c1-9(2)12-7-6-11(5)8-10(12,3)4;1-8(2)11-7-9(12)5-6-10(11,3)4;1-8(2)11-7-5-6-9(12)10(11,3)4;1-8(2)11-6-5-10(4)9(3)7-11/h9H,6-8H2,1-5H3;2*8H,5-7H2,1-4H3;8-9H,5-7H2,1-4H3/t;;;9-/m...0/s1.
What are the key properties of (2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-propan-2-ylpiperidin-3-one;6,6-dimethyl-1-propan-2-ylpiperidin-3-one;2,2,4-trimethyl-1-propan-2-ylpiperazine?
(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-propan-2-ylpiperidin-3-one;6,6-dimethyl-1-propan-2-ylpiperidin-3-one;2,2,4-trimethyl-1-propan-2-ylpiperazine has a molecular weight of 665.11 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-dimethyl-4-propan-2-ylpiperazine;2,2-dimethyl-1-propan-2-ylpiperidin-3-one;6,6-dimethyl-1-propan-2-ylpiperidin-3-one;2,2,4-trimethyl-1-propan-2-ylpiperazine is sourced from PubChem (CID 157086794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).