N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride

C30H43Cl2N5O2 — CID 54577439

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
SMILESCCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1OC.Cl.Cl
InChIInChI=1S/C30H41N5O2.2ClH/c1-6-11-28-32-29(24(4)35(28)26-13-7-8-15-27(26)37-5)30(36)31-16-10-17-33-18-20-34(21-19-33)25-14-9-12-22(2)23(25)3;;/h7-9,12-15H,6,10-11,16-21H2,1-5H3,(H,31,36);2*1H
InChIKeyHLJSHTGLXJFIPU-UHFFFAOYSA-N
MW576.61 g/mol
LogP5.54
Rot. Bonds10

About N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54577439) has the molecular formula C30H43Cl2N5O2 and a molecular weight of 576.61 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
PubChem CID54577439
Molecular FormulaC30H43Cl2N5O2
Molecular Weight576.61 g/mol
Exact Mass575.28
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
SMILESCCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1OC.Cl.Cl
InChIInChI=1S/C30H41N5O2.2ClH/c1-6-11-28-32-29(24(4)35(28)26-13-7-8-15-27(26)37-5)30(36)31-16-10-17-33-18-20-34(21-19-33)25-14-9-12-22(2)23(25)3;;/h7-9,12-15H,6,10-11,16-21H2,1-5H3,(H,31,36);2*1H
InChIKeyHLJSHTGLXJFIPU-UHFFFAOYSA-N
XLogP5.54
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride (CID 54577439) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride is CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1OC.Cl.Cl.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?
The InChIKey is HLJSHTGLXJFIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O2.2ClH/c1-6-11-28-32-29(24(4)35(28)26-13-7-8-15-27(26)37-5)30(36)31-16-10-17-33-18-20-34(21-19-33)25-14-9-12-22(2)23(25)3;;/h7-9,12-15H,6,10-11,16-21H2,1-5H3,(H,31,36);2*1H.
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 576.61 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54577439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).