(E)-1-[(3R)-3-[ethyl-(methylideneamino)amino]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one

C16H28N4O2 — CID 163658437

IUPAC(E)-1-[(3R)-3-[ethyl-(methylideneamino)amino]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
SMILESC=NN(CC)[C@@H]1CCCN(C(=O)/C=C/CN2CCOCC2)C1
InChIInChI=1S/C16H28N4O2/c1-3-20(17-2)15-6-4-9-19(14-15)16(21)7-5-8-18-10-12-22-13-11-18/h5,7,15H,2-4,6,8-14H2,1H3/b7-5+/t15-/m1/s1
InChIKeyISGKAZDCVJJJIM-KEDPEKRHSA-N
MW308.43 g/mol
LogP0.80
Rot. Bonds6

About (E)-1-[(3R)-3-[ethyl-(methylideneamino)amino]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one

(E)-1-[(3R)-3-[ethyl-(methylideneamino)amino]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one (PubChem CID 163658437) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[ethyl-(methylideneamino)amino]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-[ethyl-(methylideneamino)amino]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
PubChem CID163658437
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name(E)-1-[(3R)-3-[ethyl-(methylideneamino)amino]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
SMILESC=NN(CC)[C@@H]1CCCN(C(=O)/C=C/CN2CCOCC2)C1
InChIInChI=1S/C16H28N4O2/c1-3-20(17-2)15-6-4-9-19(14-15)16(21)7-5-8-18-10-12-22-13-11-18/h5,7,15H,2-4,6,8-14H2,1H3/b7-5+/t15-/m1/s1
InChIKeyISGKAZDCVJJJIM-KEDPEKRHSA-N
XLogP0.80
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[ethyl(methyl)amino]piperidin-1-yl]prop-2-en-1-one
CID 155030706
(E)-1,4-dipyrrolidin-1-ylbut-2-en-1-one
CID 126491189
(E)-N-(2,6-dimethylcyclohexyl)-4-morpholin-4-ylbut-2-enamide
CID 166318346
(E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one
CID 167185991
(E)-4-morpholin-4-ylbut-2-enoic acid
CID 22466617
(E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one
CID 167185714
N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-4-morpholin-4-ylbut-2-enamide
CID 171147093
ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate
CID 80549639
(E)-1-[(3S)-3-methylpiperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
CID 167088464
5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one
CID 154195621
4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]morpholine
CID 143805483
(E)-N-(3-methylbutan-2-yl)-4-morpholin-4-ylbut-2-enamide
CID 177013069

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[ethyl-(methylideneamino)amino]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-[ethyl-(methylideneamino)amino]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one (CID 163658437) is (E)-1-[(3R)-3-[ethyl-(methylideneamino)amino]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-[ethyl-(methylideneamino)amino]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-[ethyl-(methylideneamino)amino]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one is C=NN(CC)[C@@H]1CCCN(C(=O)/C=C/CN2CCOCC2)C1.
What is the InChIKey of (E)-1-[(3R)-3-[ethyl-(methylideneamino)amino]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?
The InChIKey is ISGKAZDCVJJJIM-KEDPEKRHSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-3-20(17-2)15-6-4-9-19(14-15)16(21)7-5-8-18-10-12-22-13-11-18/h5,7,15H,2-4,6,8-14H2,1H3/b7-5+/t15-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-[ethyl-(methylideneamino)amino]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?
(E)-1-[(3R)-3-[ethyl-(methylideneamino)amino]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one has a molecular weight of 308.43 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-[ethyl-(methylideneamino)amino]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 163658437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).