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

C32H39Cl2N5O2 — CID 54577879

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide;dihydrochloride
SMILESCOc1ccc(-n2cc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)nc2-c2ccccc2)cc1.Cl.Cl
InChIInChI=1S/C32H37N5O2.2ClH/c1-24-9-7-12-30(25(24)2)36-21-19-35(20-22-36)18-8-17-33-32(38)29-23-37(27-13-15-28(39-3)16-14-27)31(34-29)26-10-5-4-6-11-26;;/h4-7,9-16,23H,8,17-22H2,1-3H3,(H,33,38);2*1H
InChIKeyRZEPNQXMLMYOMR-UHFFFAOYSA-N
MW596.60 g/mol
LogP5.95
Rot. Bonds9

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

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54577879) has the molecular formula C32H39Cl2N5O2 and a molecular weight of 596.60 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide;dihydrochloride
PubChem CID54577879
Molecular FormulaC32H39Cl2N5O2
Molecular Weight596.60 g/mol
Exact Mass595.25
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide;dihydrochloride
SMILESCOc1ccc(-n2cc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)nc2-c2ccccc2)cc1.Cl.Cl
InChIInChI=1S/C32H37N5O2.2ClH/c1-24-9-7-12-30(25(24)2)36-21-19-35(20-22-36)18-8-17-33-32(38)29-23-37(27-13-15-28(39-3)16-14-27)31(34-29)26-10-5-4-6-11-26;;/h4-7,9-16,23H,8,17-22H2,1-3H3,(H,33,38);2*1H
InChIKeyRZEPNQXMLMYOMR-UHFFFAOYSA-N
XLogP5.95
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 55.95
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-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide;dihydrochloride (CID 54577879) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide;dihydrochloride is COc1ccc(-n2cc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)nc2-c2ccccc2)cc1.Cl.Cl.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide;dihydrochloride?
The InChIKey is RZEPNQXMLMYOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2.2ClH/c1-24-9-7-12-30(25(24)2)36-21-19-35(20-22-36)18-8-17-33-32(38)29-23-37(27-13-15-28(39-3)16-14-27)31(34-29)26-10-5-4-6-11-26;;/h4-7,9-16,23H,8,17-22H2,1-3H3,(H,33,38);2*1H.
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide;dihydrochloride?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 596.60 g/mol, XLogP of 5.95, 9 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-(4-methoxyphenyl)-2-phenylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54577879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).