1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1-methylimidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride

C23H31Cl2N3O4 — CID 13302061

IUPAC1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1-methylimidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride
SMILESCOc1ccc(CCNCC(O)COc2ccc(-c3nccn3C)cc2)cc1OC.Cl.Cl
InChIInChI=1S/C23H29N3O4.2ClH/c1-26-13-12-25-23(26)18-5-7-20(8-6-18)30-16-19(27)15-24-11-10-17-4-9-21(28-2)22(14-17)29-3;;/h4-9,12-14,19,24,27H,10-11,15-16H2,1-3H3;2*1H
InChIKeyBIBHYFQQMNHJOJ-UHFFFAOYSA-N
MW484.42 g/mol
LogP3.52
Rot. Bonds11

About 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1-methylimidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride

1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1-methylimidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride (PubChem CID 13302061) has the molecular formula C23H31Cl2N3O4 and a molecular weight of 484.42 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1-methylimidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1-methylimidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride
PubChem CID13302061
Molecular FormulaC23H31Cl2N3O4
Molecular Weight484.42 g/mol
Exact Mass483.17
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1-methylimidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride
SMILESCOc1ccc(CCNCC(O)COc2ccc(-c3nccn3C)cc2)cc1OC.Cl.Cl
InChIInChI=1S/C23H29N3O4.2ClH/c1-26-13-12-25-23(26)18-5-7-20(8-6-18)30-16-19(27)15-24-11-10-17-4-9-21(28-2)22(14-17)29-3;;/h4-9,12-14,19,24,27H,10-11,15-16H2,1-3H3;2*1H
InChIKeyBIBHYFQQMNHJOJ-UHFFFAOYSA-N
XLogP3.52
TPSA77.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1-methylimidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1-methylimidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride (CID 13302061) is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1-methylimidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1-methylimidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1-methylimidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride is COc1ccc(CCNCC(O)COc2ccc(-c3nccn3C)cc2)cc1OC.Cl.Cl.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1-methylimidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride?
The InChIKey is BIBHYFQQMNHJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4.2ClH/c1-26-13-12-25-23(26)18-5-7-20(8-6-18)30-16-19(27)15-24-11-10-17-4-9-21(28-2)22(14-17)29-3;;/h4-9,12-14,19,24,27H,10-11,15-16H2,1-3H3;2*1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1-methylimidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride?
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1-methylimidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride has a molecular weight of 484.42 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1-methylimidazol-2-yl)phenoxy]propan-2-ol;dihydrochloride is sourced from PubChem (CID 13302061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).