2-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-ethoxyphenoxy]acetic acid

C20H28N2O6 — CID 119180326

IUPAC2-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)ccc1OCC(=O)O
InChIInChI=1S/C20H28N2O6/c1-5-27-16-12-14(6-7-15(16)28-13-17(23)24)18(25)21-8-10-22(11-9-21)19(26)20(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3,(H,23,24)
InChIKeyBRNAIOQORVFIQY-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.88
Rot. Bonds6

About 2-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-ethoxyphenoxy]acetic acid

2-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 119180326) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-ethoxyphenoxy]acetic acid
PubChem CID119180326
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name2-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)ccc1OCC(=O)O
InChIInChI=1S/C20H28N2O6/c1-5-27-16-12-14(6-7-15(16)28-13-17(23)24)18(25)21-8-10-22(11-9-21)19(26)20(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3,(H,23,24)
InChIKeyBRNAIOQORVFIQY-UHFFFAOYSA-N
XLogP1.88
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
CID 16771876
(3,4-diethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400534
2-[2-ethoxy-4-[3-(methanesulfonamido)pyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 119185825
(3,4-diethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560243
1-(3,4-diethoxybenzoyl)piperidine-4-carboxamide
CID 976244
1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803973
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110762207
(3,4-diethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543155
(3,4-diethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119644683
3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 5169130

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-ethoxyphenoxy]acetic acid (CID 119180326) is 2-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is BRNAIOQORVFIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-5-27-16-12-14(6-7-15(16)28-13-17(23)24)18(25)21-8-10-22(11-9-21)19(26)20(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3,(H,23,24).
What are the key properties of 2-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-ethoxyphenoxy]acetic acid?
2-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 392.45 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 119180326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).