(2R,5S)-1-ethyl-4-[(E)-4-[(2S,5S)-4-ethyl-2,5-dimethylpiperazin-1-yl]but-2-enyl]-2,5-dimethylpiperazine

C20H40N4 — CID 124731738

IUPAC(2R,5S)-1-ethyl-4-[(E)-4-[(2S,5S)-4-ethyl-2,5-dimethylpiperazin-1-yl]but-2-enyl]-2,5-dimethylpiperazine
SMILESCCN1C[C@H](C)N(C/C=C/CN2C[C@H](C)N(CC)C[C@@H]2C)C[C@H]1C
InChIInChI=1S/C20H40N4/c1-7-21-13-19(5)23(15-17(21)3)11-9-10-12-24-16-18(4)22(8-2)14-20(24)6/h9-10,17-20H,7-8,11-16H2,1-6H3/b10-9+/t17-,18+,19-,20-/m0/s1
InChIKeyJDRCZTUHLZBKII-ZAWDAWMMSA-N
MW336.57 g/mol
LogP2.37
Rot. Bonds6

About (2R,5S)-1-ethyl-4-[(E)-4-[(2S,5S)-4-ethyl-2,5-dimethylpiperazin-1-yl]but-2-enyl]-2,5-dimethylpiperazine

(2R,5S)-1-ethyl-4-[(E)-4-[(2S,5S)-4-ethyl-2,5-dimethylpiperazin-1-yl]but-2-enyl]-2,5-dimethylpiperazine (PubChem CID 124731738) has the molecular formula C20H40N4 and a molecular weight of 336.57 g/mol. Its IUPAC name is (2R,5S)-1-ethyl-4-[(E)-4-[(2S,5S)-4-ethyl-2,5-dimethylpiperazin-1-yl]but-2-enyl]-2,5-dimethylpiperazine.

Molecular Properties

Compound Name(2R,5S)-1-ethyl-4-[(E)-4-[(2S,5S)-4-ethyl-2,5-dimethylpiperazin-1-yl]but-2-enyl]-2,5-dimethylpiperazine
PubChem CID124731738
Molecular FormulaC20H40N4
Molecular Weight336.57 g/mol
Exact Mass336.33
IUPAC Name(2R,5S)-1-ethyl-4-[(E)-4-[(2S,5S)-4-ethyl-2,5-dimethylpiperazin-1-yl]but-2-enyl]-2,5-dimethylpiperazine
SMILESCCN1C[C@H](C)N(C/C=C/CN2C[C@H](C)N(CC)C[C@@H]2C)C[C@H]1C
InChIInChI=1S/C20H40N4/c1-7-21-13-19(5)23(15-17(21)3)11-9-10-12-24-16-18(4)22(8-2)14-20(24)6/h9-10,17-20H,7-8,11-16H2,1-6H3/b10-9+/t17-,18+,19-,20-/m0/s1
InChIKeyJDRCZTUHLZBKII-ZAWDAWMMSA-N
XLogP2.37
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-ethyl-4-[(E)-4-[(2S,5S)-4-ethyl-2,5-dimethylpiperazin-1-yl]but-2-enyl]-2,5-dimethylpiperazine?
The IUPAC name of (2R,5S)-1-ethyl-4-[(E)-4-[(2S,5S)-4-ethyl-2,5-dimethylpiperazin-1-yl]but-2-enyl]-2,5-dimethylpiperazine (CID 124731738) is (2R,5S)-1-ethyl-4-[(E)-4-[(2S,5S)-4-ethyl-2,5-dimethylpiperazin-1-yl]but-2-enyl]-2,5-dimethylpiperazine.
What is the SMILES notation for (2R,5S)-1-ethyl-4-[(E)-4-[(2S,5S)-4-ethyl-2,5-dimethylpiperazin-1-yl]but-2-enyl]-2,5-dimethylpiperazine?
The canonical SMILES for (2R,5S)-1-ethyl-4-[(E)-4-[(2S,5S)-4-ethyl-2,5-dimethylpiperazin-1-yl]but-2-enyl]-2,5-dimethylpiperazine is CCN1C[C@H](C)N(C/C=C/CN2C[C@H](C)N(CC)C[C@@H]2C)C[C@H]1C.
What is the InChIKey of (2R,5S)-1-ethyl-4-[(E)-4-[(2S,5S)-4-ethyl-2,5-dimethylpiperazin-1-yl]but-2-enyl]-2,5-dimethylpiperazine?
The InChIKey is JDRCZTUHLZBKII-ZAWDAWMMSA-N. The full InChI is InChI=1S/C20H40N4/c1-7-21-13-19(5)23(15-17(21)3)11-9-10-12-24-16-18(4)22(8-2)14-20(24)6/h9-10,17-20H,7-8,11-16H2,1-6H3/b10-9+/t17-,18+,19-,20-/m0/s1.
What are the key properties of (2R,5S)-1-ethyl-4-[(E)-4-[(2S,5S)-4-ethyl-2,5-dimethylpiperazin-1-yl]but-2-enyl]-2,5-dimethylpiperazine?
(2R,5S)-1-ethyl-4-[(E)-4-[(2S,5S)-4-ethyl-2,5-dimethylpiperazin-1-yl]but-2-enyl]-2,5-dimethylpiperazine has a molecular weight of 336.57 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-ethyl-4-[(E)-4-[(2S,5S)-4-ethyl-2,5-dimethylpiperazin-1-yl]but-2-enyl]-2,5-dimethylpiperazine is sourced from PubChem (CID 124731738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).