6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid

C22H21ClN2O3 — CID 24823782

IUPAC6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)nc1
InChIInChI=1S/C22H21ClN2O3/c23-19-3-1-2-17(12-19)21(26)14-24-11-10-15-4-6-16(7-5-15)20-9-8-18(13-25-20)22(27)28/h1-9,12-13,21,24,26H,10-11,14H2,(H,27,28)/t21-/m0/s1
InChIKeyJUBKAVTXCSVZRR-NRFANRHFSA-N
MW396.87 g/mol
LogP3.97
Rot. Bonds8

About 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid

6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 24823782) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid
PubChem CID24823782
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)nc1
InChIInChI=1S/C22H21ClN2O3/c23-19-3-1-2-17(12-19)21(26)14-24-11-10-15-4-6-16(7-5-15)20-9-8-18(13-25-20)22(27)28/h1-9,12-13,21,24,26H,10-11,14H2,(H,27,28)/t21-/m0/s1
InChIKeyJUBKAVTXCSVZRR-NRFANRHFSA-N
XLogP3.97
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid (CID 24823782) is 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)nc1.
What is the InChIKey of 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is JUBKAVTXCSVZRR-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c23-19-3-1-2-17(12-19)21(26)14-24-11-10-15-4-6-16(7-5-15)20-9-8-18(13-25-20)22(27)28/h1-9,12-13,21,24,26H,10-11,14H2,(H,27,28)/t21-/m0/s1.
What are the key properties of 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid?
6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 396.87 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 24823782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).