4-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]oxy-4-oxobut-2-enoic acid

C24H35NO5 — CID 91592608

IUPAC4-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]oxy-4-oxobut-2-enoic acid
SMILESCCC1(C)CC(OC(=O)C=CC(=O)O)C(C)C(C)(CC)N1OCCc1ccccc1
InChIInChI=1S/C24H35NO5/c1-6-23(4)17-20(30-22(28)14-13-21(26)27)18(3)24(5,7-2)25(23)29-16-15-19-11-9-8-10-12-19/h8-14,18,20H,6-7,15-17H2,1-5H3,(H,26,27)
InChIKeyKFAGVHIHCCLUMX-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.39
Rot. Bonds9

About 4-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]oxy-4-oxobut-2-enoic acid

4-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 91592608) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is 4-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]oxy-4-oxobut-2-enoic acid
PubChem CID91592608
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Name4-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]oxy-4-oxobut-2-enoic acid
SMILESCCC1(C)CC(OC(=O)C=CC(=O)O)C(C)C(C)(CC)N1OCCc1ccccc1
InChIInChI=1S/C24H35NO5/c1-6-23(4)17-20(30-22(28)14-13-21(26)27)18(3)24(5,7-2)25(23)29-16-15-19-11-9-8-10-12-19/h8-14,18,20H,6-7,15-17H2,1-5H3,(H,26,27)
InChIKeyKFAGVHIHCCLUMX-UHFFFAOYSA-N
XLogP4.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]oxy-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate
CID 91158379
2-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]isoindole-1,3-dione
CID 91220938
8,10-diethyl-3,3,8,10,11-pentamethyl-9-(2-phenylethoxy)-1,5-dioxa-9-azaspiro[5.5]undecane
CID 91222787
2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid
CID 141020106
7,9-diethyl-3,3,6,7,9-pentamethyl-8-(2-phenylethoxy)-1,4-dioxa-8-azaspiro[4.5]decane
CID 91235372
(2,6-diethyl-2,3,6-trimethyl-1-prop-2-enylpiperidin-4-yl) (E)-but-2-enoate
CID 70604885
[2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate
CID 21330414
3-O-benzyl 1-O-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl) 2-benzyl-2-(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate
CID 70150593
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-ol
CID 22341851
dibenzyl 2,2-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)propanedioate
CID 18358563
2-phenylethyl (E)-but-2-enoate
CID 5354304

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]oxy-4-oxobut-2-enoic acid (CID 91592608) is 4-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]oxy-4-oxobut-2-enoic acid is CCC1(C)CC(OC(=O)C=CC(=O)O)C(C)C(C)(CC)N1OCCc1ccccc1.
What is the InChIKey of 4-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is KFAGVHIHCCLUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO5/c1-6-23(4)17-20(30-22(28)14-13-21(26)27)18(3)24(5,7-2)25(23)29-16-15-19-11-9-8-10-12-19/h8-14,18,20H,6-7,15-17H2,1-5H3,(H,26,27).
What are the key properties of 4-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]oxy-4-oxobut-2-enoic acid?
4-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 417.55 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 91592608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).