methyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate

C34H49N3O2S — CID 68701850

IUPACmethyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(CCSC)N=CN(CCc2ccccc2)C1CC1CCC(C(CCc2ccccc2)N(C)C)CC1
InChIInChI=1S/C34H49N3O2S/c1-36(2)31(20-17-27-11-7-5-8-12-27)30-18-15-29(16-19-30)25-32-34(22-24-40-4,33(38)39-3)35-26-37(32)23-21-28-13-9-6-10-14-28/h5-14,26,29-32H,15-25H2,1-4H3
InChIKeyNJYCGMXINCGERK-UHFFFAOYSA-N
MW563.85 g/mol
LogP6.37
Rot. Bonds14

About methyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate

methyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate (PubChem CID 68701850) has the molecular formula C34H49N3O2S and a molecular weight of 563.85 g/mol. Its IUPAC name is methyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
PubChem CID68701850
Molecular FormulaC34H49N3O2S
Molecular Weight563.85 g/mol
Exact Mass563.35
IUPAC Namemethyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(CCSC)N=CN(CCc2ccccc2)C1CC1CCC(C(CCc2ccccc2)N(C)C)CC1
InChIInChI=1S/C34H49N3O2S/c1-36(2)31(20-17-27-11-7-5-8-12-27)30-18-15-29(16-19-30)25-32-34(22-24-40-4,33(38)39-3)35-26-37(32)23-21-28-13-9-6-10-14-28/h5-14,26,29-32H,15-25H2,1-4H3
InChIKeyNJYCGMXINCGERK-UHFFFAOYSA-N
XLogP6.37
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.85
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate with MolForge

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Related Compounds

[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazol-5-yl] methyl carbonate
CID 87745058
methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
CID 68705294
3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid
CID 151826432
methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate
CID 23629774
N,N-dimethyl-1-[4-(nitrosomethyl)cyclohexyl]-3-phenylpropan-1-amine
CID 91480499
[3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate
CID 69023330
methyl 3-[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-5-methoxycarbonyloxy-3-propyl-4H-imidazol-5-yl]propanoate
CID 69021216
1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide
CID 25106887
[5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate
CID 69021887
2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide
CID 66702766
methyl 3-butyl-4-[4-[(2-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
CID 68705104
methyl 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-(1-phenylethyl)-4H-imidazole-5-carboxylate
CID 172781095

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate (CID 68701850) is methyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate is COC(=O)C1(CCSC)N=CN(CCc2ccccc2)C1CC1CCC(C(CCc2ccccc2)N(C)C)CC1.
What is the InChIKey of methyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
The InChIKey is NJYCGMXINCGERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O2S/c1-36(2)31(20-17-27-11-7-5-8-12-27)30-18-15-29(16-19-30)25-32-34(22-24-40-4,33(38)39-3)35-26-37(32)23-21-28-13-9-6-10-14-28/h5-14,26,29-32H,15-25H2,1-4H3.
What are the key properties of methyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
methyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate has a molecular weight of 563.85 g/mol, XLogP of 6.37, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate is sourced from PubChem (CID 68701850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).