1-[2-[4-[(1R,3R)-3-ethyl-3-hex-5-en-3-ylperoxycyclohexyl]phenoxy]ethyl]-4-methylsulfonylpiperazine

C27H44N2O5S — CID 146582181

IUPAC1-[2-[4-[(1R,3R)-3-ethyl-3-hex-5-en-3-ylperoxycyclohexyl]phenoxy]ethyl]-4-methylsulfonylpiperazine
SMILESC=CCC(CC)OO[C@]1(CC)CCC[C@@H](c2ccc(OCCN3CCN(S(C)(=O)=O)CC3)cc2)C1
InChIInChI=1S/C27H44N2O5S/c1-5-9-25(6-2)33-34-27(7-3)15-8-10-24(22-27)23-11-13-26(14-12-23)32-21-20-28-16-18-29(19-17-28)35(4,30)31/h5,11-14,24-25H,1,6-10,15-22H2,2-4H3/t24-,25?,27-/m1/s1
InChIKeyXMYWJYWJVYGFFX-PTYBVJFYSA-N
MW508.73 g/mol
LogP4.75
Rot. Bonds13

About 1-[2-[4-[(1R,3R)-3-ethyl-3-hex-5-en-3-ylperoxycyclohexyl]phenoxy]ethyl]-4-methylsulfonylpiperazine

1-[2-[4-[(1R,3R)-3-ethyl-3-hex-5-en-3-ylperoxycyclohexyl]phenoxy]ethyl]-4-methylsulfonylpiperazine (PubChem CID 146582181) has the molecular formula C27H44N2O5S and a molecular weight of 508.73 g/mol. Its IUPAC name is 1-[2-[4-[(1R,3R)-3-ethyl-3-hex-5-en-3-ylperoxycyclohexyl]phenoxy]ethyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[2-[4-[(1R,3R)-3-ethyl-3-hex-5-en-3-ylperoxycyclohexyl]phenoxy]ethyl]-4-methylsulfonylpiperazine
PubChem CID146582181
Molecular FormulaC27H44N2O5S
Molecular Weight508.73 g/mol
Exact Mass508.30
IUPAC Name1-[2-[4-[(1R,3R)-3-ethyl-3-hex-5-en-3-ylperoxycyclohexyl]phenoxy]ethyl]-4-methylsulfonylpiperazine
SMILESC=CCC(CC)OO[C@]1(CC)CCC[C@@H](c2ccc(OCCN3CCN(S(C)(=O)=O)CC3)cc2)C1
InChIInChI=1S/C27H44N2O5S/c1-5-9-25(6-2)33-34-27(7-3)15-8-10-24(22-27)23-11-13-26(14-12-23)32-21-20-28-16-18-29(19-17-28)35(4,30)31/h5,11-14,24-25H,1,6-10,15-22H2,2-4H3/t24-,25?,27-/m1/s1
InChIKeyXMYWJYWJVYGFFX-PTYBVJFYSA-N
XLogP4.75
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.73
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-methylsulfonyl-4-[2-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenoxy]ethyl]piperazine
CID 167275920
CID 158016641
CID 158016641
4-[4-(2,2-diethoxyethoxy)phenyl]-1-methylsulfonylpiperidine
CID 59595836
4-(4-butoxyphenyl)-1-propylpiperidine
CID 57387305
3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
CID 60980737
1-[2-(2-fluorophenoxy)ethyl]-4-methylsulfonylpiperazine
CID 110638324
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(1-methylsulfonylcyclopentyl)methanone
CID 86876283
1-methyl-4-[2-(4-prop-2-enoxyphenoxy)ethyl]piperazine;hydrochloride
CID 6457262
1-[2-[4-(4-hydroxy-4-methylcyclohexyl)phenoxy]ethyl]piperidin-4-ol
CID 163522241
1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine
CID 58354667
1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride
CID 70394734
1-[(4-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 2881274

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(1R,3R)-3-ethyl-3-hex-5-en-3-ylperoxycyclohexyl]phenoxy]ethyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[2-[4-[(1R,3R)-3-ethyl-3-hex-5-en-3-ylperoxycyclohexyl]phenoxy]ethyl]-4-methylsulfonylpiperazine (CID 146582181) is 1-[2-[4-[(1R,3R)-3-ethyl-3-hex-5-en-3-ylperoxycyclohexyl]phenoxy]ethyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[2-[4-[(1R,3R)-3-ethyl-3-hex-5-en-3-ylperoxycyclohexyl]phenoxy]ethyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[2-[4-[(1R,3R)-3-ethyl-3-hex-5-en-3-ylperoxycyclohexyl]phenoxy]ethyl]-4-methylsulfonylpiperazine is C=CCC(CC)OO[C@]1(CC)CCC[C@@H](c2ccc(OCCN3CCN(S(C)(=O)=O)CC3)cc2)C1.
What is the InChIKey of 1-[2-[4-[(1R,3R)-3-ethyl-3-hex-5-en-3-ylperoxycyclohexyl]phenoxy]ethyl]-4-methylsulfonylpiperazine?
The InChIKey is XMYWJYWJVYGFFX-PTYBVJFYSA-N. The full InChI is InChI=1S/C27H44N2O5S/c1-5-9-25(6-2)33-34-27(7-3)15-8-10-24(22-27)23-11-13-26(14-12-23)32-21-20-28-16-18-29(19-17-28)35(4,30)31/h5,11-14,24-25H,1,6-10,15-22H2,2-4H3/t24-,25?,27-/m1/s1.
What are the key properties of 1-[2-[4-[(1R,3R)-3-ethyl-3-hex-5-en-3-ylperoxycyclohexyl]phenoxy]ethyl]-4-methylsulfonylpiperazine?
1-[2-[4-[(1R,3R)-3-ethyl-3-hex-5-en-3-ylperoxycyclohexyl]phenoxy]ethyl]-4-methylsulfonylpiperazine has a molecular weight of 508.73 g/mol, XLogP of 4.75, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(1R,3R)-3-ethyl-3-hex-5-en-3-ylperoxycyclohexyl]phenoxy]ethyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 146582181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).