2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid

C31H34Cl2N4O5S — CID 16667170

IUPAC2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid
SMILESCCS(=O)(=O)O.Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H28Cl2N4O2.C2H6O3S/c1-20-27(29(36)33-34-16-6-3-7-17-34)32-28(25-15-10-22(30)18-26(25)31)35(20)23-11-13-24(14-12-23)37-19-21-8-4-2-5-9-21;1-2-6(3,4)5/h2,4-5,8-15,18H,3,6-7,16-17,19H2,1H3,(H,33,36);2H2,1H3,(H,3,4,5)
InChIKeyFLNPDLVFTPFYIH-UHFFFAOYSA-N
MW645.61 g/mol
LogP6.76
Rot. Bonds8

About 2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid

2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid (PubChem CID 16667170) has the molecular formula C31H34Cl2N4O5S and a molecular weight of 645.61 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid
PubChem CID16667170
Molecular FormulaC31H34Cl2N4O5S
Molecular Weight645.61 g/mol
Exact Mass644.16
IUPAC Name2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid
SMILESCCS(=O)(=O)O.Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H28Cl2N4O2.C2H6O3S/c1-20-27(29(36)33-34-16-6-3-7-17-34)32-28(25-15-10-22(30)18-26(25)31)35(20)23-11-13-24(14-12-23)37-19-21-8-4-2-5-9-21;1-2-6(3,4)5/h2,4-5,8-15,18H,3,6-7,16-17,19H2,1H3,(H,33,36);2H2,1H3,(H,3,4,5)
InChIKeyFLNPDLVFTPFYIH-UHFFFAOYSA-N
XLogP6.76
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.61
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-methyl-N-piperidin-1-ylimidazole-4-carboxamide
CID 11213299
2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylic acid
CID 59465506
[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] ethanesulfonate;naphthalene-1,5-disulfonic acid
CID 16666817
1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-ylimidazole-4-carboxamide
CID 11375615
2-(2,4-dichlorophenyl)-1-[4-(3-hydroxyprop-1-ynyl)phenyl]-5-methyl-N-piperidin-1-ylimidazole-4-carboxamide
CID 59232528
N-[(1S,2R)-2-aminocyclohexyl]-2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxamide
CID 69235878
2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-1-pyridin-2-ylimidazole-4-carboxamide
CID 23654363
1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-ethyl-N-piperidin-1-ylimidazole-4-carboxamide;2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-1-pyridin-2-ylimidazole-4-carboxamide
CID 87794194
2-(2,4-dichlorophenyl)-1,5-dimethyl-N-piperidin-1-ylimidazole-4-carboxamide
CID 10309178
1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylsulfinyl-N-piperidin-1-ylimidazole-4-carboxamide
CID 23654364
1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-5-(pyrrolidin-1-ylmethyl)imidazole-4-carboxamide
CID 24759220
2,2,2-trichloroethyl 2-(2-chlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)imidazole-4-carboxylate
CID 69116105

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid?
The IUPAC name of 2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid (CID 16667170) is 2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid?
The canonical SMILES for 2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid is CCS(=O)(=O)O.Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid?
The InChIKey is FLNPDLVFTPFYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O2.C2H6O3S/c1-20-27(29(36)33-34-16-6-3-7-17-34)32-28(25-15-10-22(30)18-26(25)31)35(20)23-11-13-24(14-12-23)37-19-21-8-4-2-5-9-21;1-2-6(3,4)5/h2,4-5,8-15,18H,3,6-7,16-17,19H2,1H3,(H,33,36);2H2,1H3,(H,3,4,5).
What are the key properties of 2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid?
2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid has a molecular weight of 645.61 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-5-methyl-1-(4-phenylmethoxyphenyl)-N-piperidin-1-ylimidazole-4-carboxamide;ethanesulfonic acid is sourced from PubChem (CID 16667170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).