1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;trihydrochloride

C27H37Cl4N5O — CID 90664459

IUPAC1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;trihydrochloride
SMILESCc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccc(Cl)cc4)c3C)CC2)c1C.Cl.Cl.Cl
InChIInChI=1S/C27H34ClN5O.3ClH/c1-19-7-5-8-25(20(19)2)32-17-15-31(16-18-32)14-6-13-29-27(34)26-21(3)33(22(4)30-26)24-11-9-23(28)10-12-24;;;/h5,7-12H,6,13-18H2,1-4H3,(H,29,34);3*1H
InChIKeyWTHLTXBIFADIQK-UHFFFAOYSA-N
MW589.44 g/mol
LogP5.97
Rot. Bonds7

About 1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;trihydrochloride

1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;trihydrochloride (PubChem CID 90664459) has the molecular formula C27H37Cl4N5O and a molecular weight of 589.44 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;trihydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;trihydrochloride
PubChem CID90664459
Molecular FormulaC27H37Cl4N5O
Molecular Weight589.44 g/mol
Exact Mass587.18
IUPAC Name1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;trihydrochloride
SMILESCc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccc(Cl)cc4)c3C)CC2)c1C.Cl.Cl.Cl
InChIInChI=1S/C27H34ClN5O.3ClH/c1-19-7-5-8-25(20(19)2)32-17-15-31(16-18-32)14-6-13-29-27(34)26-21(3)33(22(4)30-26)24-11-9-23(28)10-12-24;;;/h5,7-12H,6,13-18H2,1-4H3,(H,29,34);3*1H
InChIKeyWTHLTXBIFADIQK-UHFFFAOYSA-N
XLogP5.97
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.44
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;trihydrochloride?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;trihydrochloride (CID 90664459) is 1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;trihydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;trihydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;trihydrochloride is Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccc(Cl)cc4)c3C)CC2)c1C.Cl.Cl.Cl.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;trihydrochloride?
The InChIKey is WTHLTXBIFADIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O.3ClH/c1-19-7-5-8-25(20(19)2)32-17-15-31(16-18-32)14-6-13-29-27(34)26-21(3)33(22(4)30-26)24-11-9-23(28)10-12-24;;;/h5,7-12H,6,13-18H2,1-4H3,(H,29,34);3*1H.
What are the key properties of 1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;trihydrochloride?
1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;trihydrochloride has a molecular weight of 589.44 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;trihydrochloride is sourced from PubChem (CID 90664459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).