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

C22H22ClN3O3 — CID 11575154

IUPAC3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1-c1cccc(NCCNC[C@H](O)c2cccc(Cl)c2)c1
InChIInChI=1S/C22H22ClN3O3/c23-17-5-1-4-16(11-17)21(27)14-25-9-10-26-18-6-2-3-15(12-18)20-13-24-8-7-19(20)22(28)29/h1-8,11-13,21,25-27H,9-10,14H2,(H,28,29)/t21-/m0/s1
InChIKeyGDTIPNINUYSPCT-NRFANRHFSA-N
MW411.89 g/mol
LogP3.84
Rot. Bonds9

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

3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]pyridine-4-carboxylic acid (PubChem CID 11575154) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]pyridine-4-carboxylic acid
PubChem CID11575154
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1-c1cccc(NCCNC[C@H](O)c2cccc(Cl)c2)c1
InChIInChI=1S/C22H22ClN3O3/c23-17-5-1-4-16(11-17)21(27)14-25-9-10-26-18-6-2-3-15(12-18)20-13-24-8-7-19(20)22(28)29/h1-8,11-13,21,25-27H,9-10,14H2,(H,28,29)/t21-/m0/s1
InChIKeyGDTIPNINUYSPCT-NRFANRHFSA-N
XLogP3.84
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]pyridine-4-carboxylic acid (CID 11575154) is 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]pyridine-4-carboxylic acid is O=C(O)c1ccncc1-c1cccc(NCCNC[C@H](O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]pyridine-4-carboxylic acid?
The InChIKey is GDTIPNINUYSPCT-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-17-5-1-4-16(11-17)21(27)14-25-9-10-26-18-6-2-3-15(12-18)20-13-24-8-7-19(20)22(28)29/h1-8,11-13,21,25-27H,9-10,14H2,(H,28,29)/t21-/m0/s1.
What are the key properties of 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]pyridine-4-carboxylic acid?
3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]pyridine-4-carboxylic acid has a molecular weight of 411.89 g/mol, XLogP of 3.84, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 11575154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).