4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid

C23H24N2O3 — CID 69051953

IUPAC4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(CCNC[C@@H](O)c2cccnc2)cc1
InChIInChI=1S/C23H24N2O3/c1-16-13-19(23(27)28)8-9-21(16)18-6-4-17(5-7-18)10-12-25-15-22(26)20-3-2-11-24-14-20/h2-9,11,13-14,22,25-26H,10,12,15H2,1H3,(H,27,28)/t22-/m1/s1
InChIKeyYEEMZNYEVTYLDJ-JOCHJYFZSA-N
MW376.46 g/mol
LogP3.62
Rot. Bonds8

About 4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid

4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid (PubChem CID 69051953) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid
PubChem CID69051953
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(CCNC[C@@H](O)c2cccnc2)cc1
InChIInChI=1S/C23H24N2O3/c1-16-13-19(23(27)28)8-9-21(16)18-6-4-17(5-7-18)10-12-25-15-22(26)20-3-2-11-24-14-20/h2-9,11,13-14,22,25-26H,10,12,15H2,1H3,(H,27,28)/t22-/m1/s1
InChIKeyYEEMZNYEVTYLDJ-JOCHJYFZSA-N
XLogP3.62
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenylethylamino)-1-pyridin-3-ylethanol
CID 20826867
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride
CID 69102858
3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-4-phenylbenzamide
CID 69352698
4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 123984244
4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride
CID 24823934
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid
CID 24822972
4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]-3-methylbenzoic acid
CID 18367521
4-(4-ethylphenyl)-3-methylbenzoic acid
CID 53225239
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 46881616
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 46881653
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrazol-1-ylpropanamide
CID 46881840
4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methyl-N-[(5-methyl-3-pyridinyl)methyl]benzamide
CID 144821842

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid (CID 69051953) is 4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(CCNC[C@@H](O)c2cccnc2)cc1.
What is the InChIKey of 4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid?
The InChIKey is YEEMZNYEVTYLDJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-16-13-19(23(27)28)8-9-21(16)18-6-4-17(5-7-18)10-12-25-15-22(26)20-3-2-11-24-14-20/h2-9,11,13-14,22,25-26H,10,12,15H2,1H3,(H,27,28)/t22-/m1/s1.
What are the key properties of 4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid?
4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid has a molecular weight of 376.46 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 69051953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).