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

C28H38Cl2FN5O — CID 54578099

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-propylimidazole-4-carboxamide;dihydrochloride
SMILESCCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C28H36FN5O.2ClH/c1-4-7-27-31-25(20-34(27)24-12-10-23(29)11-13-24)28(35)30-14-6-15-32-16-18-33(19-17-32)26-9-5-8-21(2)22(26)3;;/h5,8-13,20H,4,6-7,14-19H2,1-3H3,(H,30,35);2*1H
InChIKeyLPAHEXXZYWDDRX-UHFFFAOYSA-N
MW550.55 g/mol
LogP5.37
Rot. Bonds9

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

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-propylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54578099) has the molecular formula C28H38Cl2FN5O and a molecular weight of 550.55 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-propylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-propylimidazole-4-carboxamide;dihydrochloride
PubChem CID54578099
Molecular FormulaC28H38Cl2FN5O
Molecular Weight550.55 g/mol
Exact Mass549.24
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-propylimidazole-4-carboxamide;dihydrochloride
SMILESCCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C28H36FN5O.2ClH/c1-4-7-27-31-25(20-34(27)24-12-10-23(29)11-13-24)28(35)30-14-6-15-32-16-18-33(19-17-32)26-9-5-8-21(2)22(26)3;;/h5,8-13,20H,4,6-7,14-19H2,1-3H3,(H,30,35);2*1H
InChIKeyLPAHEXXZYWDDRX-UHFFFAOYSA-N
XLogP5.37
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.55
LogP ≤ 55.37
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 N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-propylimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-propylimidazole-4-carboxamide;dihydrochloride (CID 54578099) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-propylimidazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-propylimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-propylimidazole-4-carboxamide;dihydrochloride is CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccc(F)cc1.Cl.Cl.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-propylimidazole-4-carboxamide;dihydrochloride?
The InChIKey is LPAHEXXZYWDDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O.2ClH/c1-4-7-27-31-25(20-34(27)24-12-10-23(29)11-13-24)28(35)30-14-6-15-32-16-18-33(19-17-32)26-9-5-8-21(2)22(26)3;;/h5,8-13,20H,4,6-7,14-19H2,1-3H3,(H,30,35);2*1H.
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-propylimidazole-4-carboxamide;dihydrochloride?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-propylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 550.55 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-propylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54578099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).