2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;(E)-4-hydroxy-4-oxobut-2-enoate

C27H36N2O6 — CID 131735379

IUPAC2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+]1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C23H32N2O2.C4H4O4/c1-24-6-8-25(9-7-24)22(26)16-27-21-4-2-20(3-5-21)23-13-17-10-18(14-23)12-19(11-17)15-23;5-3(6)1-2-4(7)8/h2-5,17-19H,6-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOROCMTBNYMWXDV-WLHGVMLRSA-N
MW484.59 g/mol
LogP0.27
Rot. Bonds6

About 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;(E)-4-hydroxy-4-oxobut-2-enoate

2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;(E)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 131735379) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;(E)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;(E)-4-hydroxy-4-oxobut-2-enoate
PubChem CID131735379
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Name2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+]1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C23H32N2O2.C4H4O4/c1-24-6-8-25(9-7-24)22(26)16-27-21-4-2-20(3-5-21)23-13-17-10-18(14-23)12-19(11-17)15-23;5-3(6)1-2-4(7)8/h2-5,17-19H,6-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOROCMTBNYMWXDV-WLHGVMLRSA-N
XLogP0.27
TPSA111.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate
CID 71542842
tert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate
CID 71542291
3-[4-[2-[4-(1-adamantyl)phenoxy]acetyl]-1-methylpiperazin-1-ium-1-yl]oxycarbonyl-3-hydroxypentanedioic acid
CID 89477718
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 51292586
ethyl (E)-4-[4-(1-adamantyl)phenoxy]but-2-enoate
CID 70637851
2-[4-[[4-(1-adamantyl)phenyl]iminomethyl]-2-bromophenoxy]-1-morpholin-4-ylethanone
CID 126379591
2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 156809002
2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone
CID 6939194
2-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-5-chlorobenzoic acid
CID 66679797
(E)-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 29017799
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
2-[4-(1-adamantyl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 4071679

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;(E)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;(E)-4-hydroxy-4-oxobut-2-enoate (CID 131735379) is 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;(E)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;(E)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;(E)-4-hydroxy-4-oxobut-2-enoate is C[NH+]1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1.O=C([O-])/C=C/C(=O)O.
What is the InChIKey of 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;(E)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is OROCMTBNYMWXDV-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H32N2O2.C4H4O4/c1-24-6-8-25(9-7-24)22(26)16-27-21-4-2-20(3-5-21)23-13-17-10-18(14-23)12-19(11-17)15-23;5-3(6)1-2-4(7)8/h2-5,17-19H,6-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;(E)-4-hydroxy-4-oxobut-2-enoate?
2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;(E)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 484.59 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;(E)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 131735379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).