2-[2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy]propanoic acid

C20H32N2O4 — CID 77097123

IUPAC2-[2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy]propanoic acid
SMILESCCOc1cc(CN2CCN(CC)C(C)(C)C2)ccc1OC(C)C(=O)O
InChIInChI=1S/C20H32N2O4/c1-6-22-11-10-21(14-20(22,4)5)13-16-8-9-17(18(12-16)25-7-2)26-15(3)19(23)24/h8-9,12,15H,6-7,10-11,13-14H2,1-5H3,(H,23,24)
InChIKeyWJCBKAVGUWINSJ-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.85
Rot. Bonds8

About 2-[2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy]propanoic acid

2-[2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy]propanoic acid (PubChem CID 77097123) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy]propanoic acid
PubChem CID77097123
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name2-[2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy]propanoic acid
SMILESCCOc1cc(CN2CCN(CC)C(C)(C)C2)ccc1OC(C)C(=O)O
InChIInChI=1S/C20H32N2O4/c1-6-22-11-10-21(14-20(22,4)5)13-16-8-9-17(18(12-16)25-7-2)26-15(3)19(23)24/h8-9,12,15H,6-7,10-11,13-14H2,1-5H3,(H,23,24)
InChIKeyWJCBKAVGUWINSJ-UHFFFAOYSA-N
XLogP2.85
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046318
(3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163318221
(2S)-2-(4-ethyl-2-methoxyphenoxy)propanoic acid
CID 107663541
2-(2-ethoxyphenoxy)propanoic acid
CID 16771653
2-[2-ethoxy-4-(hydroxymethyl)phenoxy]-N-(2-methylpropyl)propanamide
CID 43117629
[1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
CID 68523841
2-[4-(aminomethyl)-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 43122479
2-[4-(2-aminoethyl)-2-ethoxyphenoxy]-N-propan-2-ylpropanamide
CID 60906218
1-benzyl-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-ol
CID 110533457
4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide
CID 77094156
methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate
CID 135181800
1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-9-propan-2-yl-1,9-diazaspiro[4.5]decan-10-one
CID 162638336

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy]propanoic acid (CID 77097123) is 2-[2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy]propanoic acid is CCOc1cc(CN2CCN(CC)C(C)(C)C2)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy]propanoic acid?
The InChIKey is WJCBKAVGUWINSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-6-22-11-10-21(14-20(22,4)5)13-16-8-9-17(18(12-16)25-7-2)26-15(3)19(23)24/h8-9,12,15H,6-7,10-11,13-14H2,1-5H3,(H,23,24).
What are the key properties of 2-[2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy]propanoic acid?
2-[2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy]propanoic acid has a molecular weight of 364.49 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 77097123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).