1-[(2S)-2-tert-butylpiperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone

C16H31N3O — CID 59124200

IUPAC1-[(2S)-2-tert-butylpiperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
SMILESCN1CCC(CC(=O)N2CCNC[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/C16H31N3O/c1-16(2,3)14-12-17-7-10-19(14)15(20)11-13-5-8-18(4)9-6-13/h13-14,17H,5-12H2,1-4H3/t14-/m1/s1
InChIKeyOYBJYMMDMRUAQU-CQSZACIVSA-N
MW281.44 g/mol
LogP1.56
Rot. Bonds2

About 1-[(2S)-2-tert-butylpiperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone

1-[(2S)-2-tert-butylpiperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone (PubChem CID 59124200) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-[(2S)-2-tert-butylpiperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-tert-butylpiperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
PubChem CID59124200
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name1-[(2S)-2-tert-butylpiperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
SMILESCN1CCC(CC(=O)N2CCNC[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/C16H31N3O/c1-16(2,3)14-12-17-7-10-19(14)15(20)11-13-5-8-18(4)9-6-13/h13-14,17H,5-12H2,1-4H3/t14-/m1/s1
InChIKeyOYBJYMMDMRUAQU-CQSZACIVSA-N
XLogP1.56
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-tert-butylpiperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The IUPAC name of 1-[(2S)-2-tert-butylpiperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone (CID 59124200) is 1-[(2S)-2-tert-butylpiperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-tert-butylpiperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-tert-butylpiperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone is CN1CCC(CC(=O)N2CCNC[C@@H]2C(C)(C)C)CC1.
What is the InChIKey of 1-[(2S)-2-tert-butylpiperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The InChIKey is OYBJYMMDMRUAQU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H31N3O/c1-16(2,3)14-12-17-7-10-19(14)15(20)11-13-5-8-18(4)9-6-13/h13-14,17H,5-12H2,1-4H3/t14-/m1/s1.
What are the key properties of 1-[(2S)-2-tert-butylpiperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone?
1-[(2S)-2-tert-butylpiperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone has a molecular weight of 281.44 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-tert-butylpiperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone is sourced from PubChem (CID 59124200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).