2-(2-ethoxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid

C17H25NO4 — CID 72855241

IUPAC2-(2-ethoxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid
SMILESCCOc1ccccc1C(C(=O)O)N(C)CC1CCOCC1
InChIInChI=1S/C17H25NO4/c1-3-22-15-7-5-4-6-14(15)16(17(19)20)18(2)12-13-8-10-21-11-9-13/h4-7,13,16H,3,8-12H2,1-2H3,(H,19,20)
InChIKeyFZDBBGBDJPXUKN-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.57
Rot. Bonds7

About 2-(2-ethoxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid

2-(2-ethoxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid (PubChem CID 72855241) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-(2-ethoxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-(2-ethoxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid
PubChem CID72855241
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-(2-ethoxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid
SMILESCCOc1ccccc1C(C(=O)O)N(C)CC1CCOCC1
InChIInChI=1S/C17H25NO4/c1-3-22-15-7-5-4-6-14(15)16(17(19)20)18(2)12-13-8-10-21-11-9-13/h4-7,13,16H,3,8-12H2,1-2H3,(H,19,20)
InChIKeyFZDBBGBDJPXUKN-UHFFFAOYSA-N
XLogP2.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 3297083
1-(2-Methoxy-benzyl)-piperidine-2-carboxylic acid
CID 3929628
Ethyl 1-(2,5-dimethoxybenzyl)-2-piperidinecarboxylate
CID 2838246
Ethyl 1-(2,3-dimethoxybenzyl)-2-piperidinecarboxylate
CID 2838517
Ethyl 1-[(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylate;oxalic acid
CID 23724278
2-[[(2S)-4-methoxy-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-methylamino]acetic acid
CID 117939815
2-(((Tert-butoxy)carbonyl)amino)-2-(2-methoxyphenyl)acetic acid
CID 18931575
1-Piperazineacetic acid, 4-(2-hydroxyethyl)-alpha-phenyl-, 2,6-xylyl ester, monohydrochloride
CID 209117
{4-[2-(2-Phenylethoxy)benzyl]-3-morpholinyl}acetic acid
CID 56917100
(5-Chloro-2-ethoxyphenyl)(morpholin-4-yl)acetic acid
CID 72838657
2,3-Dihydro-1-benzofuran-7-yl(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid
CID 72839849
(4-Fluoro-2-methoxyphenyl)[4-(3-fluorophenoxy)piperidin-1-YL]acetic acid
CID 72852921

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid?
The IUPAC name of 2-(2-ethoxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid (CID 72855241) is 2-(2-ethoxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-(2-ethoxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-(2-ethoxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid is CCOc1ccccc1C(C(=O)O)N(C)CC1CCOCC1.
What is the InChIKey of 2-(2-ethoxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid?
The InChIKey is FZDBBGBDJPXUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-22-15-7-5-4-6-14(15)16(17(19)20)18(2)12-13-8-10-21-11-9-13/h4-7,13,16H,3,8-12H2,1-2H3,(H,19,20).
What are the key properties of 2-(2-ethoxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid?
2-(2-ethoxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid has a molecular weight of 307.39 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenyl)-2-[methyl(oxan-4-ylmethyl)amino]acetic acid is sourced from PubChem (CID 72855241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).