methyl 3-[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-5-methoxycarbonyloxy-3-propyl-4H-imidazol-5-yl]propanoate

C28H42ClN3O5 — CID 69021216

IUPACmethyl 3-[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-5-methoxycarbonyloxy-3-propyl-4H-imidazol-5-yl]propanoate
SMILESCCCN1C=NC(CCC(=O)OC)(OC(=O)OC)C1CC1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1
InChIInChI=1S/C28H42ClN3O5/c1-6-17-32-19-30-28(37-27(34)36-5,16-15-25(33)35-4)24(32)18-20-7-9-21(10-8-20)26(31(2)3)22-11-13-23(29)14-12-22/h11-14,19-21,24,26H,6-10,15-18H2,1-5H3
InChIKeyOPOWKUSCAZJHLJ-UHFFFAOYSA-N
MW536.11 g/mol
LogP5.69
Rot. Bonds11

About methyl 3-[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-5-methoxycarbonyloxy-3-propyl-4H-imidazol-5-yl]propanoate

methyl 3-[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-5-methoxycarbonyloxy-3-propyl-4H-imidazol-5-yl]propanoate (PubChem CID 69021216) has the molecular formula C28H42ClN3O5 and a molecular weight of 536.11 g/mol. Its IUPAC name is methyl 3-[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-5-methoxycarbonyloxy-3-propyl-4H-imidazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-5-methoxycarbonyloxy-3-propyl-4H-imidazol-5-yl]propanoate
PubChem CID69021216
Molecular FormulaC28H42ClN3O5
Molecular Weight536.11 g/mol
Exact Mass535.28
IUPAC Namemethyl 3-[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-5-methoxycarbonyloxy-3-propyl-4H-imidazol-5-yl]propanoate
SMILESCCCN1C=NC(CCC(=O)OC)(OC(=O)OC)C1CC1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1
InChIInChI=1S/C28H42ClN3O5/c1-6-17-32-19-30-28(37-27(34)36-5,16-15-25(33)35-4)24(32)18-20-7-9-21(10-8-20)26(31(2)3)22-11-13-23(29)14-12-22/h11-14,19-21,24,26H,6-10,15-18H2,1-5H3
InChIKeyOPOWKUSCAZJHLJ-UHFFFAOYSA-N
XLogP5.69
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.11
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-5-methoxycarbonyloxy-3-propyl-4H-imidazol-5-yl]propanoate with MolForge

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Related Compounds

[5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate
CID 87744510
5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-cyclohexyl-4H-imidazole-5-carboxylic acid;[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-5-(2-methylpropyl)-4H-imidazol-5-yl] methyl carbonate;methyl hydrogen carbonate
CID 87729146
[3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-(methylsulfanylmethyl)-4H-imidazol-5-yl] methyl carbonate
CID 69024666
methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
CID 68705294
[3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate
CID 69023330
[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 5-butyl-4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-3-(1-phenylethyl)-4H-imidazole-5-carboxylate
CID 172781095
1-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-N-ethylethanamine
CID 141181380
methyl 4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-3-(1-phenylethyl)-4H-imidazole-5-carboxylate
CID 152782058
N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-(3-methoxyphenyl)acetamide
CID 66994392
methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate
CID 23629774
2-bromo-N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]benzamide
CID 66993402

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-5-methoxycarbonyloxy-3-propyl-4H-imidazol-5-yl]propanoate?
The IUPAC name of methyl 3-[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-5-methoxycarbonyloxy-3-propyl-4H-imidazol-5-yl]propanoate (CID 69021216) is methyl 3-[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-5-methoxycarbonyloxy-3-propyl-4H-imidazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-5-methoxycarbonyloxy-3-propyl-4H-imidazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-5-methoxycarbonyloxy-3-propyl-4H-imidazol-5-yl]propanoate is CCCN1C=NC(CCC(=O)OC)(OC(=O)OC)C1CC1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1.
What is the InChIKey of methyl 3-[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-5-methoxycarbonyloxy-3-propyl-4H-imidazol-5-yl]propanoate?
The InChIKey is OPOWKUSCAZJHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42ClN3O5/c1-6-17-32-19-30-28(37-27(34)36-5,16-15-25(33)35-4)24(32)18-20-7-9-21(10-8-20)26(31(2)3)22-11-13-23(29)14-12-22/h11-14,19-21,24,26H,6-10,15-18H2,1-5H3.
What are the key properties of methyl 3-[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-5-methoxycarbonyloxy-3-propyl-4H-imidazol-5-yl]propanoate?
methyl 3-[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-5-methoxycarbonyloxy-3-propyl-4H-imidazol-5-yl]propanoate has a molecular weight of 536.11 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-5-methoxycarbonyloxy-3-propyl-4H-imidazol-5-yl]propanoate is sourced from PubChem (CID 69021216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).