4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid

C26H30N2O3 — CID 11235459

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H30N2O3/c1-18(2)14-23-15-21(9-10-24(23)26(30)31)20-7-5-19(6-8-20)11-13-28-17-25(29)22-4-3-12-27-16-22/h3-10,12,15-16,18,25,28-29H,11,13-14,17H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyRIDJNBLBTJSDHV-VWLOTQADSA-N
MW418.54 g/mol
LogP4.51
Rot. Bonds10

About 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid

4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid (PubChem CID 11235459) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
PubChem CID11235459
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H30N2O3/c1-18(2)14-23-15-21(9-10-24(23)26(30)31)20-7-5-19(6-8-20)11-13-28-17-25(29)22-4-3-12-27-16-22/h3-10,12,15-16,18,25,28-29H,11,13-14,17H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyRIDJNBLBTJSDHV-VWLOTQADSA-N
XLogP4.51
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid (CID 11235459) is 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid is CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?
The InChIKey is RIDJNBLBTJSDHV-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-18(2)14-23-15-21(9-10-24(23)26(30)31)20-7-5-19(6-8-20)11-13-28-17-25(29)22-4-3-12-27-16-22/h3-10,12,15-16,18,25,28-29H,11,13-14,17H2,1-2H3,(H,30,31)/t25-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?
4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid has a molecular weight of 418.54 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 11235459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).