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

C33H41Cl2N5O2 — CID 54577668

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
SMILESCOc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl
InChIInChI=1S/C33H39N5O2.2ClH/c1-24-10-8-13-30(25(24)2)37-22-20-36(21-23-37)19-9-18-34-33(39)31-26(3)38(28-14-16-29(40-4)17-15-28)32(35-31)27-11-6-5-7-12-27;;/h5-8,10-17H,9,18-23H2,1-4H3,(H,34,39);2*1H
InChIKeyZXKNWRZGVWCZHI-UHFFFAOYSA-N
MW610.63 g/mol
LogP6.26
Rot. Bonds9

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

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54577668) has the molecular formula C33H41Cl2N5O2 and a molecular weight of 610.63 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
PubChem CID54577668
Molecular FormulaC33H41Cl2N5O2
Molecular Weight610.63 g/mol
Exact Mass609.26
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
SMILESCOc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl
InChIInChI=1S/C33H39N5O2.2ClH/c1-24-10-8-13-30(25(24)2)37-22-20-36(21-23-37)19-9-18-34-33(39)31-26(3)38(28-14-16-29(40-4)17-15-28)32(35-31)27-11-6-5-7-12-27;;/h5-8,10-17H,9,18-23H2,1-4H3,(H,34,39);2*1H
InChIKeyZXKNWRZGVWCZHI-UHFFFAOYSA-N
XLogP6.26
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 56.26
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)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride (CID 54577668) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride is COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride?
The InChIKey is ZXKNWRZGVWCZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O2.2ClH/c1-24-10-8-13-30(25(24)2)37-22-20-36(21-23-37)19-9-18-34-33(39)31-26(3)38(28-14-16-29(40-4)17-15-28)32(35-31)27-11-6-5-7-12-27;;/h5-8,10-17H,9,18-23H2,1-4H3,(H,34,39);2*1H.
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 610.63 g/mol, XLogP of 6.26, 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)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54577668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).