(3S)-1,3-dimethyl-4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperazin-2-one

C13H22N4O — CID 164635519

IUPAC(3S)-1,3-dimethyl-4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperazin-2-one
SMILESCc1nc(CN2CCN(C)C(=O)[C@@H]2C)n(C)c1C
InChIInChI=1S/C13H22N4O/c1-9-10(2)16(5)12(14-9)8-17-7-6-15(4)13(18)11(17)3/h11H,6-8H2,1-5H3/t11-/m0/s1
InChIKeyKWZVBLWUOIOGDC-NSHDSACASA-N
MW250.35 g/mol
LogP0.70
Rot. Bonds2

About (3S)-1,3-dimethyl-4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperazin-2-one

(3S)-1,3-dimethyl-4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperazin-2-one (PubChem CID 164635519) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (3S)-1,3-dimethyl-4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-1,3-dimethyl-4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperazin-2-one
PubChem CID164635519
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(3S)-1,3-dimethyl-4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperazin-2-one
SMILESCc1nc(CN2CCN(C)C(=O)[C@@H]2C)n(C)c1C
InChIInChI=1S/C13H22N4O/c1-9-10(2)16(5)12(14-9)8-17-7-6-15(4)13(18)11(17)3/h11H,6-8H2,1-5H3/t11-/m0/s1
InChIKeyKWZVBLWUOIOGDC-NSHDSACASA-N
XLogP0.70
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-dimethyl-4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperazin-2-one?
The IUPAC name of (3S)-1,3-dimethyl-4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperazin-2-one (CID 164635519) is (3S)-1,3-dimethyl-4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-1,3-dimethyl-4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-1,3-dimethyl-4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperazin-2-one is Cc1nc(CN2CCN(C)C(=O)[C@@H]2C)n(C)c1C.
What is the InChIKey of (3S)-1,3-dimethyl-4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperazin-2-one?
The InChIKey is KWZVBLWUOIOGDC-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N4O/c1-9-10(2)16(5)12(14-9)8-17-7-6-15(4)13(18)11(17)3/h11H,6-8H2,1-5H3/t11-/m0/s1.
What are the key properties of (3S)-1,3-dimethyl-4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperazin-2-one?
(3S)-1,3-dimethyl-4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperazin-2-one has a molecular weight of 250.35 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-dimethyl-4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperazin-2-one is sourced from PubChem (CID 164635519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).