N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-2-propylimidazole-4-carboxamide;tetrahydrochloride

C27H37Cl6N5O — CID 90664460

IUPACN-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-2-propylimidazole-4-carboxamide;tetrahydrochloride
SMILESCCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)cn1-c1ccc(Cl)cc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C27H33Cl2N5O.4ClH/c1-3-6-26-31-24(19-34(26)22-11-9-21(28)10-12-22)27(35)30-13-5-14-32-15-17-33(18-16-32)25-8-4-7-23(29)20(25)2;;;;/h4,7-12,19H,3,5-6,13-18H2,1-2H3,(H,30,35);4*1H
InChIKeyXEUSTIMXMIWHQL-UHFFFAOYSA-N
MW660.35 g/mol
LogP7.07
Rot. Bonds9

About N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-2-propylimidazole-4-carboxamide;tetrahydrochloride

N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-2-propylimidazole-4-carboxamide;tetrahydrochloride (PubChem CID 90664460) has the molecular formula C27H37Cl6N5O and a molecular weight of 660.35 g/mol. Its IUPAC name is N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-2-propylimidazole-4-carboxamide;tetrahydrochloride.

Molecular Properties

Compound NameN-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-2-propylimidazole-4-carboxamide;tetrahydrochloride
PubChem CID90664460
Molecular FormulaC27H37Cl6N5O
Molecular Weight660.35 g/mol
Exact Mass657.11
IUPAC NameN-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-2-propylimidazole-4-carboxamide;tetrahydrochloride
SMILESCCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)cn1-c1ccc(Cl)cc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C27H33Cl2N5O.4ClH/c1-3-6-26-31-24(19-34(26)22-11-9-21(28)10-12-22)27(35)30-13-5-14-32-15-17-33(18-16-32)25-8-4-7-23(29)20(25)2;;;;/h4,7-12,19H,3,5-6,13-18H2,1-2H3,(H,30,35);4*1H
InChIKeyXEUSTIMXMIWHQL-UHFFFAOYSA-N
XLogP7.07
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.35
LogP ≤ 57.07
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-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-2-propylimidazole-4-carboxamide;tetrahydrochloride?
The IUPAC name of N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-2-propylimidazole-4-carboxamide;tetrahydrochloride (CID 90664460) is N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-2-propylimidazole-4-carboxamide;tetrahydrochloride.
What is the SMILES notation for N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-2-propylimidazole-4-carboxamide;tetrahydrochloride?
The canonical SMILES for N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-2-propylimidazole-4-carboxamide;tetrahydrochloride is CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)cn1-c1ccc(Cl)cc1.Cl.Cl.Cl.Cl.
What is the InChIKey of N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-2-propylimidazole-4-carboxamide;tetrahydrochloride?
The InChIKey is XEUSTIMXMIWHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N5O.4ClH/c1-3-6-26-31-24(19-34(26)22-11-9-21(28)10-12-22)27(35)30-13-5-14-32-15-17-33(18-16-32)25-8-4-7-23(29)20(25)2;;;;/h4,7-12,19H,3,5-6,13-18H2,1-2H3,(H,30,35);4*1H.
What are the key properties of N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-2-propylimidazole-4-carboxamide;tetrahydrochloride?
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-2-propylimidazole-4-carboxamide;tetrahydrochloride has a molecular weight of 660.35 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-chlorophenyl)-2-propylimidazole-4-carboxamide;tetrahydrochloride is sourced from PubChem (CID 90664460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).