(E)-3-phenyl-1-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one

C16H22N2O — CID 6441979

IUPAC(E)-3-phenyl-1-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC[C@@H]1CN(C(=O)/C=C/c2ccccc2)[C@@H](C)CN1C
InChIInChI=1S/C16H22N2O/c1-13-12-18(14(2)11-17(13)3)16(19)10-9-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3/b10-9+/t13-,14+/m1/s1
InChIKeyMIGGJPIAMPJCES-HOQBHHMFSA-N
MW258.37 g/mol
LogP2.25
Rot. Bonds2

About (E)-3-phenyl-1-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one

(E)-3-phenyl-1-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 6441979) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is (E)-3-phenyl-1-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID6441979
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name(E)-3-phenyl-1-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC[C@@H]1CN(C(=O)/C=C/c2ccccc2)[C@@H](C)CN1C
InChIInChI=1S/C16H22N2O/c1-13-12-18(14(2)11-17(13)3)16(19)10-9-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3/b10-9+/t13-,14+/m1/s1
InChIKeyMIGGJPIAMPJCES-HOQBHHMFSA-N
XLogP2.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-phenyl-1-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one (CID 6441979) is (E)-3-phenyl-1-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one is C[C@@H]1CN(C(=O)/C=C/c2ccccc2)[C@@H](C)CN1C.
What is the InChIKey of (E)-3-phenyl-1-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is MIGGJPIAMPJCES-HOQBHHMFSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13-12-18(14(2)11-17(13)3)16(19)10-9-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3/b10-9+/t13-,14+/m1/s1.
What are the key properties of (E)-3-phenyl-1-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-phenyl-1-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 258.37 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 6441979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).