(2S)-1-[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-2-ethyl-2-methylbut-3-en-1-one

C16H30N2O2 — CID 124576007

IUPAC(2S)-1-[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-2-ethyl-2-methylbut-3-en-1-one
SMILESC=C[C@](C)(CC)C(=O)N1CCN(CCOCC)[C@H](C)C1
InChIInChI=1S/C16H30N2O2/c1-6-16(5,7-2)15(19)18-10-9-17(14(4)13-18)11-12-20-8-3/h6,14H,1,7-13H2,2-5H3/t14-,16-/m1/s1
InChIKeyJJVAUEIOSVRURA-GDBMZVCRSA-N
MW282.43 g/mol
LogP2.16
Rot. Bonds7

About (2S)-1-[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-2-ethyl-2-methylbut-3-en-1-one

(2S)-1-[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-2-ethyl-2-methylbut-3-en-1-one (PubChem CID 124576007) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is (2S)-1-[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-2-ethyl-2-methylbut-3-en-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-2-ethyl-2-methylbut-3-en-1-one
PubChem CID124576007
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name(2S)-1-[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-2-ethyl-2-methylbut-3-en-1-one
SMILESC=C[C@](C)(CC)C(=O)N1CCN(CCOCC)[C@H](C)C1
InChIInChI=1S/C16H30N2O2/c1-6-16(5,7-2)15(19)18-10-9-17(14(4)13-18)11-12-20-8-3/h6,14H,1,7-13H2,2-5H3/t14-,16-/m1/s1
InChIKeyJJVAUEIOSVRURA-GDBMZVCRSA-N
XLogP2.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-2-ethyl-2-methylbut-3-en-1-one?
The IUPAC name of (2S)-1-[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-2-ethyl-2-methylbut-3-en-1-one (CID 124576007) is (2S)-1-[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-2-ethyl-2-methylbut-3-en-1-one.
What is the SMILES notation for (2S)-1-[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-2-ethyl-2-methylbut-3-en-1-one?
The canonical SMILES for (2S)-1-[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-2-ethyl-2-methylbut-3-en-1-one is C=C[C@](C)(CC)C(=O)N1CCN(CCOCC)[C@H](C)C1.
What is the InChIKey of (2S)-1-[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-2-ethyl-2-methylbut-3-en-1-one?
The InChIKey is JJVAUEIOSVRURA-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-6-16(5,7-2)15(19)18-10-9-17(14(4)13-18)11-12-20-8-3/h6,14H,1,7-13H2,2-5H3/t14-,16-/m1/s1.
What are the key properties of (2S)-1-[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-2-ethyl-2-methylbut-3-en-1-one?
(2S)-1-[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-2-ethyl-2-methylbut-3-en-1-one has a molecular weight of 282.43 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-2-ethyl-2-methylbut-3-en-1-one is sourced from PubChem (CID 124576007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).