2-[1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid

C21H31NO5 — CID 120684699

IUPAC2-[1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid
SMILESCCOc1ccc(C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1OCC
InChIInChI=1S/C21H31NO5/c1-5-26-17-8-7-16(14-18(17)27-6-2)21(3,4)20(25)22-11-9-15(10-12-22)13-19(23)24/h7-8,14-15H,5-6,9-13H2,1-4H3,(H,23,24)
InChIKeyGBFXRBPTGPHVIC-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.47
Rot. Bonds8

About 2-[1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid

2-[1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid (PubChem CID 120684699) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 2-[1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid
PubChem CID120684699
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name2-[1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid
SMILESCCOc1ccc(C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1OCC
InChIInChI=1S/C21H31NO5/c1-5-26-17-8-7-16(14-18(17)27-6-2)21(3,4)20(25)22-11-9-15(10-12-22)13-19(23)24/h7-8,14-15H,5-6,9-13H2,1-4H3,(H,23,24)
InChIKeyGBFXRBPTGPHVIC-UHFFFAOYSA-N
XLogP3.47
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid
CID 120684662
2-[1-[2-(3-bromophenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid
CID 119178770
(3R,4R)-4-cyclopropyl-1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
CID 120979914
2-[1-[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]piperidin-4-yl]acetic acid
CID 120515457
2-[1-[2-(2-ethoxyphenoxy)acetyl]piperidin-4-yl]acetic acid
CID 119163920
2-[1-(4-chloro-2-ethoxybenzoyl)piperidin-4-yl]acetic acid
CID 120515342
2-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 28701059
(3,4-diethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119644683
(3,4-diethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543155
(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348611
2-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-ethoxyphenoxy]acetic acid
CID 119180326
1-(4-aminopiperidin-1-yl)-2-(4-ethylphenyl)-2-methylpropan-1-one
CID 119374869

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid (CID 120684699) is 2-[1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid is CCOc1ccc(C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1OCC.
What is the InChIKey of 2-[1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid?
The InChIKey is GBFXRBPTGPHVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-5-26-17-8-7-16(14-18(17)27-6-2)21(3,4)20(25)22-11-9-15(10-12-22)13-19(23)24/h7-8,14-15H,5-6,9-13H2,1-4H3,(H,23,24).
What are the key properties of 2-[1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid?
2-[1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid has a molecular weight of 377.48 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4-diethoxyphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 120684699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).