5-[(tert-butylamino)methyl]-3-ethyl-1-(1-hydroxy-2-methylpropan-2-yl)-3,5-dimethylpiperazin-2-one

C17H35N3O2 — CID 134907606

IUPAC5-[(tert-butylamino)methyl]-3-ethyl-1-(1-hydroxy-2-methylpropan-2-yl)-3,5-dimethylpiperazin-2-one
SMILESCCC1(C)NC(C)(CNC(C)(C)C)CN(C(C)(C)CO)C1=O
InChIInChI=1S/C17H35N3O2/c1-9-17(8)13(22)20(15(5,6)12-21)11-16(7,19-17)10-18-14(2,3)4/h18-19,21H,9-12H2,1-8H3
InChIKeyISBNJYQBEFZPDZ-UHFFFAOYSA-N
MW313.49 g/mol
LogP1.50
Rot. Bonds5

About 5-[(tert-butylamino)methyl]-3-ethyl-1-(1-hydroxy-2-methylpropan-2-yl)-3,5-dimethylpiperazin-2-one

5-[(tert-butylamino)methyl]-3-ethyl-1-(1-hydroxy-2-methylpropan-2-yl)-3,5-dimethylpiperazin-2-one (PubChem CID 134907606) has the molecular formula C17H35N3O2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 5-[(tert-butylamino)methyl]-3-ethyl-1-(1-hydroxy-2-methylpropan-2-yl)-3,5-dimethylpiperazin-2-one.

Molecular Properties

Compound Name5-[(tert-butylamino)methyl]-3-ethyl-1-(1-hydroxy-2-methylpropan-2-yl)-3,5-dimethylpiperazin-2-one
PubChem CID134907606
Molecular FormulaC17H35N3O2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC Name5-[(tert-butylamino)methyl]-3-ethyl-1-(1-hydroxy-2-methylpropan-2-yl)-3,5-dimethylpiperazin-2-one
SMILESCCC1(C)NC(C)(CNC(C)(C)C)CN(C(C)(C)CO)C1=O
InChIInChI=1S/C17H35N3O2/c1-9-17(8)13(22)20(15(5,6)12-21)11-16(7,19-17)10-18-14(2,3)4/h18-19,21H,9-12H2,1-8H3
InChIKeyISBNJYQBEFZPDZ-UHFFFAOYSA-N
XLogP1.50
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(tert-butylamino)methyl]-3-ethyl-1-(1-hydroxy-2-methylpropan-2-yl)-3,5-dimethylpiperazin-2-one?
The IUPAC name of 5-[(tert-butylamino)methyl]-3-ethyl-1-(1-hydroxy-2-methylpropan-2-yl)-3,5-dimethylpiperazin-2-one (CID 134907606) is 5-[(tert-butylamino)methyl]-3-ethyl-1-(1-hydroxy-2-methylpropan-2-yl)-3,5-dimethylpiperazin-2-one.
What is the SMILES notation for 5-[(tert-butylamino)methyl]-3-ethyl-1-(1-hydroxy-2-methylpropan-2-yl)-3,5-dimethylpiperazin-2-one?
The canonical SMILES for 5-[(tert-butylamino)methyl]-3-ethyl-1-(1-hydroxy-2-methylpropan-2-yl)-3,5-dimethylpiperazin-2-one is CCC1(C)NC(C)(CNC(C)(C)C)CN(C(C)(C)CO)C1=O.
What is the InChIKey of 5-[(tert-butylamino)methyl]-3-ethyl-1-(1-hydroxy-2-methylpropan-2-yl)-3,5-dimethylpiperazin-2-one?
The InChIKey is ISBNJYQBEFZPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2/c1-9-17(8)13(22)20(15(5,6)12-21)11-16(7,19-17)10-18-14(2,3)4/h18-19,21H,9-12H2,1-8H3.
What are the key properties of 5-[(tert-butylamino)methyl]-3-ethyl-1-(1-hydroxy-2-methylpropan-2-yl)-3,5-dimethylpiperazin-2-one?
5-[(tert-butylamino)methyl]-3-ethyl-1-(1-hydroxy-2-methylpropan-2-yl)-3,5-dimethylpiperazin-2-one has a molecular weight of 313.49 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(tert-butylamino)methyl]-3-ethyl-1-(1-hydroxy-2-methylpropan-2-yl)-3,5-dimethylpiperazin-2-one is sourced from PubChem (CID 134907606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).