3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate

C48H49Cl2N3O6 — CID 162167058

About 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate

3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate (PubChem CID 162167058) has the molecular formula C48H49Cl2N3O6 and a molecular weight of 834.84 g/mol. Its IUPAC name is 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate.

Molecular Properties

• Compound Name: 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
• PubChem CID: 162167058
• Molecular Formula: C48H49Cl2N3O6
• Molecular Weight: 834.84 g/mol
• Exact Mass: 833.30
• IUPAC Name: 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
• SMILES: COC(=O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1.O=C(O)c1cccc(-c2cccc(CCCNC[C@H](O)c3cccc(Cl)c3)c2)c1
• InChI: InChI=1S/C24H25ClN2O3.C24H24ClNO3/c1-30-24(29)20-8-2-5-17(13-20)18-6-4-10-22(15-18)27-12-11-26-16-23(28)19-7-3-9-21(25)14-19;25-22-11-3-9-20(15-22)23(27)16-26-12-4-6-17-5-1-7-18(13-17)19-8-2-10-21(14-19)24(28)29/h2-10,13-15,23,26-28H,11-12,16H2,1H3;1-3,5,7-11,13-15,23,26-27H,4,6,12,16H2,(H,28,29)/t2*23-/m00/s1
• InChIKey: ZNGSAWIGEGCNTG-MGRJJKNYSA-N
• XLogP: 9.49
• TPSA: 140.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.84
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate?

The IUPAC name of 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate (CID 162167058) is 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate.

What is the SMILES notation for 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate?

The canonical SMILES for 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate is COC(=O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1.O=C(O)c1cccc(-c2cccc(CCCNC[C@H](O)c3cccc(Cl)c3)c2)c1.

What is the InChIKey of 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate?

The InChIKey is ZNGSAWIGEGCNTG-MGRJJKNYSA-N. The full InChI is InChI=1S/C24H25ClN2O3.C24H24ClNO3/c1-30-24(29)20-8-2-5-17(13-20)18-6-4-10-22(15-18)27-12-11-26-16-23(28)19-7-3-9-21(25)14-19;25-22-11-3-9-20(15-22)23(27)16-26-12-4-6-17-5-1-7-18(13-17)19-8-2-10-21(14-19)24(28)29/h2-10,13-15,23,26-28H,11-12,16H2,1H3;1-3,5,7-11,13-15,23,26-27H,4,6,12,16H2,(H,28,29)/t2*23-/m00/s1.

What are the key properties of 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate?

3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate has a molecular weight of 834.84 g/mol, XLogP of 9.49, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate is sourced from PubChem (CID 162167058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).