(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride

C26H31Cl2N3O4S — CID 13157385

About (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride

(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride (PubChem CID 13157385) has the molecular formula C26H31Cl2N3O4S and a molecular weight of 552.52 g/mol. Its IUPAC name is (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride
• PubChem CID: 13157385
• Molecular Formula: C26H31Cl2N3O4S
• Molecular Weight: 552.52 g/mol
• Exact Mass: 551.14
• IUPAC Name: (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride
• SMILES: COc1ccc(CCNC[C@H](O)COc2ccc(-c3ncc(-c4cccs4)[nH]3)cc2)cc1OC.Cl.Cl
• InChI: InChI=1S/C26H29N3O4S.2ClH/c1-31-23-10-5-18(14-24(23)32-2)11-12-27-15-20(30)17-33-21-8-6-19(7-9-21)26-28-16-22(29-26)25-4-3-13-34-25;;/h3-10,13-14,16,20,27,30H,11-12,15,17H2,1-2H3,(H,28,29);2*1H/t20-;;/m0../s1
• InChIKey: FUNPLUUFCGTLEV-FJSYBICCSA-N
• XLogP: 5.24
• TPSA: 88.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.52
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride?

The IUPAC name of (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride (CID 13157385) is (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride.

What is the SMILES notation for (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride?

The canonical SMILES for (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride is COc1ccc(CCNC[C@H](O)COc2ccc(-c3ncc(-c4cccs4)[nH]3)cc2)cc1OC.Cl.Cl.

What is the InChIKey of (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride?

The InChIKey is FUNPLUUFCGTLEV-FJSYBICCSA-N. The full InChI is InChI=1S/C26H29N3O4S.2ClH/c1-31-23-10-5-18(14-24(23)32-2)11-12-27-15-20(30)17-33-21-8-6-19(7-9-21)26-28-16-22(29-26)25-4-3-13-34-25;;/h3-10,13-14,16,20,27,30H,11-12,15,17H2,1-2H3,(H,28,29);2*1H/t20-;;/m0../s1.

What are the key properties of (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride?

(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride has a molecular weight of 552.52 g/mol, XLogP of 5.24, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride is sourced from PubChem (CID 13157385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).