(2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one

C12H20N2O — CID 71454343

IUPAC(2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1C[C@H](C)NC[C@H]1C
InChIInChI=1S/C12H20N2O/c1-4-5-6-7-12(15)14-9-10(2)13-8-11(14)3/h4-7,10-11,13H,8-9H2,1-3H3/b5-4+,7-6+/t10-,11+/m0/s1
InChIKeyNHTCAHYQNDAZCU-APDXDPTBSA-N
MW208.31 g/mol
LogP1.33
Rot. Bonds2

About (2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one

(2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one (PubChem CID 71454343) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is (2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one
PubChem CID71454343
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name(2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1C[C@H](C)NC[C@H]1C
InChIInChI=1S/C12H20N2O/c1-4-5-6-7-12(15)14-9-10(2)13-8-11(14)3/h4-7,10-11,13H,8-9H2,1-3H3/b5-4+,7-6+/t10-,11+/m0/s1
InChIKeyNHTCAHYQNDAZCU-APDXDPTBSA-N
XLogP1.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one (CID 71454343) is (2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)N1C[C@H](C)NC[C@H]1C.
What is the InChIKey of (2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one?
The InChIKey is NHTCAHYQNDAZCU-APDXDPTBSA-N. The full InChI is InChI=1S/C12H20N2O/c1-4-5-6-7-12(15)14-9-10(2)13-8-11(14)3/h4-7,10-11,13H,8-9H2,1-3H3/b5-4+,7-6+/t10-,11+/m0/s1.
What are the key properties of (2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one?
(2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one has a molecular weight of 208.31 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 71454343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).