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

C23H30Cl3N3O4 — CID 70391740

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

1-[4-(4-chloro-5-methyl-1H-imidazol-2-yl)phenoxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;dihydrochloride (PubChem CID 70391740) has the molecular formula C23H30Cl3N3O4 and a molecular weight of 518.87 g/mol. Its IUPAC name is 1-[4-(4-chloro-5-methyl-1H-imidazol-2-yl)phenoxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;dihydrochloride.

Molecular Properties

• Compound Name: 1-[4-(4-chloro-5-methyl-1H-imidazol-2-yl)phenoxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;dihydrochloride
• PubChem CID: 70391740
• Molecular Formula: C23H30Cl3N3O4
• Molecular Weight: 518.87 g/mol
• Exact Mass: 517.13
• IUPAC Name: 1-[4-(4-chloro-5-methyl-1H-imidazol-2-yl)phenoxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;dihydrochloride
• SMILES: COc1ccc(CCNCC(O)COc2ccc(-c3nc(Cl)c(C)[nH]3)cc2)cc1OC.Cl.Cl
• InChI: InChI=1S/C23H28ClN3O4.2ClH/c1-15-22(24)27-23(26-15)17-5-7-19(8-6-17)31-14-18(28)13-25-11-10-16-4-9-20(29-2)21(12-16)30-3;;/h4-9,12,18,25,28H,10-11,13-14H2,1-3H3,(H,26,27);2*1H
• InChIKey: CZYHGLHRMWPVTN-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 88.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.87
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-(4-chloro-5-methyl-1H-imidazol-2-yl)phenoxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;dihydrochloride (CID 70391740) is 1-[4-(4-chloro-5-methyl-1H-imidazol-2-yl)phenoxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;dihydrochloride.

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

The canonical SMILES for 1-[4-(4-chloro-5-methyl-1H-imidazol-2-yl)phenoxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;dihydrochloride is COc1ccc(CCNCC(O)COc2ccc(-c3nc(Cl)c(C)[nH]3)cc2)cc1OC.Cl.Cl.

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

The InChIKey is CZYHGLHRMWPVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4.2ClH/c1-15-22(24)27-23(26-15)17-5-7-19(8-6-17)31-14-18(28)13-25-11-10-16-4-9-20(29-2)21(12-16)30-3;;/h4-9,12,18,25,28H,10-11,13-14H2,1-3H3,(H,26,27);2*1H.

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

1-[4-(4-chloro-5-methyl-1H-imidazol-2-yl)phenoxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;dihydrochloride has a molecular weight of 518.87 g/mol, XLogP of 4.47, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chloro-5-methyl-1H-imidazol-2-yl)phenoxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;dihydrochloride is sourced from PubChem (CID 70391740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).