3-(2-ethylphenyl)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]butanoic acid

C26H30N2O3 — CID 70115234

IUPAC3-(2-ethylphenyl)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]butanoic acid
SMILESCCc1ccccc1C(CC(=O)O)Cc1ccc(OCCc2cccc(NC)n2)cc1
InChIInChI=1S/C26H30N2O3/c1-3-20-7-4-5-9-24(20)21(18-26(29)30)17-19-11-13-23(14-12-19)31-16-15-22-8-6-10-25(27-2)28-22/h4-14,21H,3,15-18H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyRPCKPXLUDVXJSE-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.11
Rot. Bonds11

About 3-(2-ethylphenyl)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]butanoic acid

3-(2-ethylphenyl)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]butanoic acid (PubChem CID 70115234) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name3-(2-ethylphenyl)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]butanoic acid
PubChem CID70115234
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name3-(2-ethylphenyl)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]butanoic acid
SMILESCCc1ccccc1C(CC(=O)O)Cc1ccc(OCCc2cccc(NC)n2)cc1
InChIInChI=1S/C26H30N2O3/c1-3-20-7-4-5-9-24(20)21(18-26(29)30)17-19-11-13-23(14-12-19)31-16-15-22-8-6-10-25(27-2)28-22/h4-14,21H,3,15-18H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyRPCKPXLUDVXJSE-UHFFFAOYSA-N
XLogP5.11
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-3-(1,3-thiazol-2-yl)butanoic acid
CID 54368391
(2S)-2-[(2-hydroxy-2-phenylacetyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 25184627
ethyl 4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-phenylbutanoate
CID 141013948
(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 25184417
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 68901306
3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-1H-indol-2-yl]hexanoic acid
CID 90903976
(2S)-2-[(3-chloropyridine-2-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 25026134
4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]pentanoic acid
CID 142102612
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid
CID 25025933
(2S)-2-[(2-chloro-5-methoxybenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68898749
(2S)-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]-2-[[2-methyl-3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 69243992
(2S)-2-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68900265

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]butanoic acid?
The IUPAC name of 3-(2-ethylphenyl)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]butanoic acid (CID 70115234) is 3-(2-ethylphenyl)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]butanoic acid.
What is the SMILES notation for 3-(2-ethylphenyl)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]butanoic acid?
The canonical SMILES for 3-(2-ethylphenyl)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]butanoic acid is CCc1ccccc1C(CC(=O)O)Cc1ccc(OCCc2cccc(NC)n2)cc1.
What is the InChIKey of 3-(2-ethylphenyl)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]butanoic acid?
The InChIKey is RPCKPXLUDVXJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-3-20-7-4-5-9-24(20)21(18-26(29)30)17-19-11-13-23(14-12-19)31-16-15-22-8-6-10-25(27-2)28-22/h4-14,21H,3,15-18H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3-(2-ethylphenyl)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]butanoic acid?
3-(2-ethylphenyl)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]butanoic acid has a molecular weight of 418.54 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)-4-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]butanoic acid is sourced from PubChem (CID 70115234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).