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

C29H41Cl2N5O — CID 54577010

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propylimidazole-4-carboxamide;dihydrochloride
SMILESCCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1.Cl.Cl
InChIInChI=1S/C29H39N5O.2ClH/c1-5-11-27-31-28(24(4)34(27)25-13-7-6-8-14-25)29(35)30-16-10-17-32-18-20-33(21-19-32)26-15-9-12-22(2)23(26)3;;/h6-9,12-15H,5,10-11,16-21H2,1-4H3,(H,30,35);2*1H
InChIKeyOMWBMAVZKFUNAR-UHFFFAOYSA-N
MW546.59 g/mol
LogP5.54
Rot. Bonds9

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

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54577010) has the molecular formula C29H41Cl2N5O and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propylimidazole-4-carboxamide;dihydrochloride
PubChem CID54577010
Molecular FormulaC29H41Cl2N5O
Molecular Weight546.59 g/mol
Exact Mass545.27
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propylimidazole-4-carboxamide;dihydrochloride
SMILESCCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1.Cl.Cl
InChIInChI=1S/C29H39N5O.2ClH/c1-5-11-27-31-28(24(4)34(27)25-13-7-6-8-14-25)29(35)30-16-10-17-32-18-20-33(21-19-32)26-15-9-12-22(2)23(26)3;;/h6-9,12-15H,5,10-11,16-21H2,1-4H3,(H,30,35);2*1H
InChIKeyOMWBMAVZKFUNAR-UHFFFAOYSA-N
XLogP5.54
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 55.54
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]-5-methyl-1-phenyl-2-propylimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propylimidazole-4-carboxamide;dihydrochloride (CID 54577010) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propylimidazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propylimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propylimidazole-4-carboxamide;dihydrochloride is CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1.Cl.Cl.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propylimidazole-4-carboxamide;dihydrochloride?
The InChIKey is OMWBMAVZKFUNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O.2ClH/c1-5-11-27-31-28(24(4)34(27)25-13-7-6-8-14-25)29(35)30-16-10-17-32-18-20-33(21-19-32)26-15-9-12-22(2)23(26)3;;/h6-9,12-15H,5,10-11,16-21H2,1-4H3,(H,30,35);2*1H.
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propylimidazole-4-carboxamide;dihydrochloride?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 546.59 g/mol, XLogP of 5.54, 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]-5-methyl-1-phenyl-2-propylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54577010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).