(E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one

C25H43N3O3 — CID 159904343

IUPAC(E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN1CCN(C2CC2)CC1.CC(C)C(=O)/C=C/CN1CCOCC1
InChIInChI=1S/C14H24N2O.C11H19NO2/c1-12(2)14(17)4-3-7-15-8-10-16(11-9-15)13-5-6-13;1-10(2)11(13)4-3-5-12-6-8-14-9-7-12/h3-4,12-13H,5-11H2,1-2H3;3-4,10H,5-9H2,1-2H3/b2*4-3+
InChIKeyNWJGONRHOIOGFJ-XOMXBQTJSA-N
MW433.64 g/mol
LogP2.65
Rot. Bonds9

About (E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one

(E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one (PubChem CID 159904343) has the molecular formula C25H43N3O3 and a molecular weight of 433.64 g/mol. Its IUPAC name is (E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one
PubChem CID159904343
Molecular FormulaC25H43N3O3
Molecular Weight433.64 g/mol
Exact Mass433.33
IUPAC Name(E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN1CCN(C2CC2)CC1.CC(C)C(=O)/C=C/CN1CCOCC1
InChIInChI=1S/C14H24N2O.C11H19NO2/c1-12(2)14(17)4-3-7-15-8-10-16(11-9-15)13-5-6-13;1-10(2)11(13)4-3-5-12-6-8-14-9-7-12/h3-4,12-13H,5-11H2,1-2H3;3-4,10H,5-9H2,1-2H3/b2*4-3+
InChIKeyNWJGONRHOIOGFJ-XOMXBQTJSA-N
XLogP2.65
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-(azetidin-1-yl)-2-methylhex-4-en-3-one;(E)-4-(azetidin-1-yl)-N-propan-2-ylbut-2-enamide;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one;(E)-2-methyl-6-piperidin-1-ylhex-4-en-3-one;(E)-2-methyl-6-pyrrolidin-1-ylhex-4-en-3-one;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-4-piperidin-1-yl-N-propan-2-ylbut-2-enamide;(E)-N-propan-2-yl-4-pyrrolidin-1-ylbut-2-enamide
CID 163845991
(E)-4-morpholin-4-ylbut-2-enoic acid
CID 22466617
(E)-N-(3-methylbutan-2-yl)-4-morpholin-4-ylbut-2-enamide
CID 177013069
ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate
CID 80549488
(E)-N-(2,6-dimethylcyclohexyl)-4-morpholin-4-ylbut-2-enamide
CID 166318346
(E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one
CID 126624316
4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]morpholine
CID 143805483
(2R)-2-amino-1-(4-morpholin-4-ylpiperidin-1-yl)propan-1-one
CID 129371509
4-cyclopropylmorpholine;ethane
CID 155594914
N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-4-morpholin-4-ylbut-2-enamide
CID 171147093
(E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one
CID 167185991
1-(4-morpholin-4-ylcyclohexyl)ethanone
CID 58356036

Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one?
The IUPAC name of (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) is (E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one.
What is the SMILES notation for (E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one?
The canonical SMILES for (E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one is CC(C)C(=O)/C=C/CN1CCN(C2CC2)CC1.CC(C)C(=O)/C=C/CN1CCOCC1.
What is the InChIKey of (E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one?
The InChIKey is NWJGONRHOIOGFJ-XOMXBQTJSA-N. The full InChI is InChI=1S/C14H24N2O.C11H19NO2/c1-12(2)14(17)4-3-7-15-8-10-16(11-9-15)13-5-6-13;1-10(2)11(13)4-3-5-12-6-8-14-9-7-12/h3-4,12-13H,5-11H2,1-2H3;3-4,10H,5-9H2,1-2H3/b2*4-3+.
What are the key properties of (E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one?
(E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one has a molecular weight of 433.64 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one is sourced from PubChem (CID 159904343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).