1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one

C12H22N2O — CID 154591417

IUPAC1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C)CN(C(C)C)C[C@@H]1C
InChIInChI=1S/C12H22N2O/c1-6-12(15)14-10(4)7-13(9(2)3)8-11(14)5/h6,9-11H,1,7-8H2,2-5H3/t10-,11+
InChIKeyVEDMGHRRZMHCJX-PHIMTYICSA-N
MW210.32 g/mol
LogP1.50
Rot. Bonds2

About 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one

1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 154591417) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
PubChem CID154591417
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C)CN(C(C)C)C[C@@H]1C
InChIInChI=1S/C12H22N2O/c1-6-12(15)14-10(4)7-13(9(2)3)8-11(14)5/h6,9-11H,1,7-8H2,2-5H3/t10-,11+
InChIKeyVEDMGHRRZMHCJX-PHIMTYICSA-N
XLogP1.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one (CID 154591417) is 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](C)CN(C(C)C)C[C@@H]1C.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is VEDMGHRRZMHCJX-PHIMTYICSA-N. The full InChI is InChI=1S/C12H22N2O/c1-6-12(15)14-10(4)7-13(9(2)3)8-11(14)5/h6,9-11H,1,7-8H2,2-5H3/t10-,11+.
What are the key properties of 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154591417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).