5-[5-(3-chloro-4,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-2-methoxyaniline;dihydrochloride

C19H22Cl3N3O3 — CID 46938807

IUPAC5-[5-(3-chloro-4,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-2-methoxyaniline;dihydrochloride
SMILESCOc1ccc(-c2c(-c3cc(Cl)c(OC)c(OC)c3)ncn2C)cc1N.Cl.Cl
InChIInChI=1S/C19H20ClN3O3.2ClH/c1-23-10-22-17(12-7-13(20)19(26-4)16(9-12)25-3)18(23)11-5-6-15(24-2)14(21)8-11;;/h5-10H,21H2,1-4H3;2*1H
InChIKeyXLFIEUNCYRAUJS-UHFFFAOYSA-N
MW446.76 g/mol
LogP4.86
Rot. Bonds5

About 5-[5-(3-chloro-4,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-2-methoxyaniline;dihydrochloride

5-[5-(3-chloro-4,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-2-methoxyaniline;dihydrochloride (PubChem CID 46938807) has the molecular formula C19H22Cl3N3O3 and a molecular weight of 446.76 g/mol. Its IUPAC name is 5-[5-(3-chloro-4,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-2-methoxyaniline;dihydrochloride.

Molecular Properties

Compound Name5-[5-(3-chloro-4,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-2-methoxyaniline;dihydrochloride
PubChem CID46938807
Molecular FormulaC19H22Cl3N3O3
Molecular Weight446.76 g/mol
Exact Mass445.07
IUPAC Name5-[5-(3-chloro-4,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-2-methoxyaniline;dihydrochloride
SMILESCOc1ccc(-c2c(-c3cc(Cl)c(OC)c(OC)c3)ncn2C)cc1N.Cl.Cl
InChIInChI=1S/C19H20ClN3O3.2ClH/c1-23-10-22-17(12-7-13(20)19(26-4)16(9-12)25-3)18(23)11-5-6-15(24-2)14(21)8-11;;/h5-10H,21H2,1-4H3;2*1H
InChIKeyXLFIEUNCYRAUJS-UHFFFAOYSA-N
XLogP4.86
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.76
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-chloro-4,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-2-methoxyaniline;dihydrochloride?
The IUPAC name of 5-[5-(3-chloro-4,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-2-methoxyaniline;dihydrochloride (CID 46938807) is 5-[5-(3-chloro-4,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-2-methoxyaniline;dihydrochloride.
What is the SMILES notation for 5-[5-(3-chloro-4,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-2-methoxyaniline;dihydrochloride?
The canonical SMILES for 5-[5-(3-chloro-4,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-2-methoxyaniline;dihydrochloride is COc1ccc(-c2c(-c3cc(Cl)c(OC)c(OC)c3)ncn2C)cc1N.Cl.Cl.
What is the InChIKey of 5-[5-(3-chloro-4,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-2-methoxyaniline;dihydrochloride?
The InChIKey is XLFIEUNCYRAUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3.2ClH/c1-23-10-22-17(12-7-13(20)19(26-4)16(9-12)25-3)18(23)11-5-6-15(24-2)14(21)8-11;;/h5-10H,21H2,1-4H3;2*1H.
What are the key properties of 5-[5-(3-chloro-4,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-2-methoxyaniline;dihydrochloride?
5-[5-(3-chloro-4,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-2-methoxyaniline;dihydrochloride has a molecular weight of 446.76 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-chloro-4,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-2-methoxyaniline;dihydrochloride is sourced from PubChem (CID 46938807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).