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

C28H39Cl2N5O2 — CID 54577435

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
SMILESCOc1ccccc1-n1c(C)nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C.Cl.Cl
InChIInChI=1S/C28H37N5O2.2ClH/c1-20-10-8-12-24(21(20)2)32-18-16-31(17-19-32)15-9-14-29-28(34)27-22(3)33(23(4)30-27)25-11-6-7-13-26(25)35-5;;/h6-8,10-13H,9,14-19H2,1-5H3,(H,29,34);2*1H
InChIKeyHEJMMJXWOXRXAW-UHFFFAOYSA-N
MW548.56 g/mol
LogP4.90
Rot. Bonds8

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

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54577435) has the molecular formula C28H39Cl2N5O2 and a molecular weight of 548.56 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
PubChem CID54577435
Molecular FormulaC28H39Cl2N5O2
Molecular Weight548.56 g/mol
Exact Mass547.25
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
SMILESCOc1ccccc1-n1c(C)nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C.Cl.Cl
InChIInChI=1S/C28H37N5O2.2ClH/c1-20-10-8-12-24(21(20)2)32-18-16-31(17-19-32)15-9-14-29-28(34)27-22(3)33(23(4)30-27)25-11-6-7-13-26(25)35-5;;/h6-8,10-13H,9,14-19H2,1-5H3,(H,29,34);2*1H
InChIKeyHEJMMJXWOXRXAW-UHFFFAOYSA-N
XLogP4.90
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.56
LogP ≤ 54.90
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)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride (CID 54577435) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride is COc1ccccc1-n1c(C)nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C.Cl.Cl.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?
The InChIKey is HEJMMJXWOXRXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2.2ClH/c1-20-10-8-12-24(21(20)2)32-18-16-31(17-19-32)15-9-14-29-28(34)27-22(3)33(23(4)30-27)25-11-6-7-13-26(25)35-5;;/h6-8,10-13H,9,14-19H2,1-5H3,(H,29,34);2*1H.
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 548.56 g/mol, XLogP of 4.90, 8 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)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54577435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).