(E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one

C14H24IN3O2 — CID 167185714

IUPAC(E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one
SMILESCC1CN(C(=O)/C=C/CN2CCOCC2)C(C)CN1I
InChIInChI=1S/C14H24IN3O2/c1-12-11-18(15)13(2)10-17(12)14(19)4-3-5-16-6-8-20-9-7-16/h3-4,12-13H,5-11H2,1-2H3/b4-3+
InChIKeyYAZZHGUKWQCJNC-ONEGZZNKSA-N
MW393.27 g/mol
LogP1.15
Rot. Bonds3

About (E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one

(E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one (PubChem CID 167185714) has the molecular formula C14H24IN3O2 and a molecular weight of 393.27 g/mol. Its IUPAC name is (E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one
PubChem CID167185714
Molecular FormulaC14H24IN3O2
Molecular Weight393.27 g/mol
Exact Mass393.09
IUPAC Name(E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one
SMILESCC1CN(C(=O)/C=C/CN2CCOCC2)C(C)CN1I
InChIInChI=1S/C14H24IN3O2/c1-12-11-18(15)13(2)10-17(12)14(19)4-3-5-16-6-8-20-9-7-16/h3-4,12-13H,5-11H2,1-2H3/b4-3+
InChIKeyYAZZHGUKWQCJNC-ONEGZZNKSA-N
XLogP1.15
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one
CID 167185991
4-[(E)-4-(4-iodo-3-methylpiperazin-1-yl)but-2-enyl]morpholine
CID 167185972
1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 167185838
(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
(E)-1-[(3R)-3-[ethyl-(methylideneamino)amino]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 163658437
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-(3-ethylsulfonylprop-2-enyl)morpholine
CID 123509713

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one?
The IUPAC name of (E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one (CID 167185714) is (E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one is CC1CN(C(=O)/C=C/CN2CCOCC2)C(C)CN1I.
What is the InChIKey of (E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one?
The InChIKey is YAZZHGUKWQCJNC-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H24IN3O2/c1-12-11-18(15)13(2)10-17(12)14(19)4-3-5-16-6-8-20-9-7-16/h3-4,12-13H,5-11H2,1-2H3/b4-3+.
What are the key properties of (E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one?
(E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one has a molecular weight of 393.27 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 167185714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).