(E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one

C15H27N3O2 — CID 167185991

IUPAC(E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one
SMILESC[C@@H]1CN(C)[C@@H](C)CN1C(=O)/C=C/CN1CCOCC1
InChIInChI=1S/C15H27N3O2/c1-13-12-18(14(2)11-16(13)3)15(19)5-4-6-17-7-9-20-10-8-17/h4-5,13-14H,6-12H2,1-3H3/b5-4+/t13-,14+/m0/s1
InChIKeyLPIWZEHGLOCEPE-OOPLNXAUSA-N
MW281.40 g/mol
LogP0.43
Rot. Bonds3

About (E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one

(E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one (PubChem CID 167185991) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is (E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one
PubChem CID167185991
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name(E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one
SMILESC[C@@H]1CN(C)[C@@H](C)CN1C(=O)/C=C/CN1CCOCC1
InChIInChI=1S/C15H27N3O2/c1-13-12-18(14(2)11-16(13)3)15(19)5-4-6-17-7-9-20-10-8-17/h4-5,13-14H,6-12H2,1-3H3/b5-4+/t13-,14+/m0/s1
InChIKeyLPIWZEHGLOCEPE-OOPLNXAUSA-N
XLogP0.43
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one
CID 167185714
(E)-4-morpholin-4-ylbut-2-enoic acid
CID 22466617
(E)-N-(2,6-dimethylcyclohexyl)-4-morpholin-4-ylbut-2-enamide
CID 166318346
(E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one
CID 159904343
(E)-N-(3-methylbutan-2-yl)-4-morpholin-4-ylbut-2-enamide
CID 177013069
4-[(E)-4-(4-iodo-3-methylpiperazin-1-yl)but-2-enyl]morpholine
CID 167185972
(E)-1-[(3R)-3-[ethyl-(methylideneamino)amino]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 163658437
(E)-3-(2-bromophenyl)-1-(2,4,5-trimethylpiperazin-1-yl)prop-2-en-1-one
CID 75439009
ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate
CID 80549639
4-[(E)-but-2-enyl]morpholine
CID 10909666
4-(6-morpholin-4-ylhexa-2,4-dienyl)morpholine
CID 53425931
4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]morpholine
CID 143805483

Frequently Asked Questions

What is the IUPAC name of (E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one (CID 167185991) is (E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one is C[C@@H]1CN(C)[C@@H](C)CN1C(=O)/C=C/CN1CCOCC1.
What is the InChIKey of (E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one?
The InChIKey is LPIWZEHGLOCEPE-OOPLNXAUSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-13-12-18(14(2)11-16(13)3)15(19)5-4-6-17-7-9-20-10-8-17/h4-5,13-14H,6-12H2,1-3H3/b5-4+/t13-,14+/m0/s1.
What are the key properties of (E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one?
(E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one has a molecular weight of 281.40 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 167185991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).