4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-(2-methylpropoxy)benzoic acid;dihydrochloride

C27H34Cl2N2O4 — CID 69056315

About 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-(2-methylpropoxy)benzoic acid;dihydrochloride

4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-(2-methylpropoxy)benzoic acid;dihydrochloride (PubChem CID 69056315) has the molecular formula C27H34Cl2N2O4 and a molecular weight of 521.49 g/mol. Its IUPAC name is 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-(2-methylpropoxy)benzoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-(2-methylpropoxy)benzoic acid;dihydrochloride
• PubChem CID: 69056315
• Molecular Formula: C27H34Cl2N2O4
• Molecular Weight: 521.49 g/mol
• Exact Mass: 520.19
• IUPAC Name: 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-(2-methylpropoxy)benzoic acid;dihydrochloride
• SMILES: CC(C)COc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O.Cl.Cl
• InChI: InChI=1S/C27H32N2O4.2ClH/c1-18(2)17-33-26-14-22(10-11-24(26)27(31)32)21-8-6-20(7-9-21)13-19(3)29-16-25(30)23-5-4-12-28-15-23;;/h4-12,14-15,18-19,25,29-30H,13,16-17H2,1-3H3,(H,31,32);2*1H/t19-,25+;;/m1../s1
• InChIKey: JFNJMCIGNAFLCF-XGCKKBSKSA-N
• XLogP: 5.58
• TPSA: 91.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-(2-methylpropoxy)benzoic acid;dihydrochloride?

The IUPAC name of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-(2-methylpropoxy)benzoic acid;dihydrochloride (CID 69056315) is 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-(2-methylpropoxy)benzoic acid;dihydrochloride.

What is the SMILES notation for 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-(2-methylpropoxy)benzoic acid;dihydrochloride?

The canonical SMILES for 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-(2-methylpropoxy)benzoic acid;dihydrochloride is CC(C)COc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O.Cl.Cl.

What is the InChIKey of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-(2-methylpropoxy)benzoic acid;dihydrochloride?

The InChIKey is JFNJMCIGNAFLCF-XGCKKBSKSA-N. The full InChI is InChI=1S/C27H32N2O4.2ClH/c1-18(2)17-33-26-14-22(10-11-24(26)27(31)32)21-8-6-20(7-9-21)13-19(3)29-16-25(30)23-5-4-12-28-15-23;;/h4-12,14-15,18-19,25,29-30H,13,16-17H2,1-3H3,(H,31,32);2*1H/t19-,25+;;/m1../s1.

What are the key properties of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-(2-methylpropoxy)benzoic acid;dihydrochloride?

4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-(2-methylpropoxy)benzoic acid;dihydrochloride has a molecular weight of 521.49 g/mol, XLogP of 5.58, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-(2-methylpropoxy)benzoic acid;dihydrochloride is sourced from PubChem (CID 69056315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).