methyl 3-butyl-4-[4-[(2-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate

C28H44ClN3O2 — CID 68705104

IUPACmethyl 3-butyl-4-[4-[(2-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
SMILESCCCCN1C=NC(CC(C)C)(C(=O)OC)C1C1CCC(C(c2ccccc2Cl)N(C)C)CC1
InChIInChI=1S/C28H44ClN3O2/c1-7-8-17-32-19-30-28(18-20(2)3,27(33)34-6)26(32)22-15-13-21(14-16-22)25(31(4)5)23-11-9-10-12-24(23)29/h9-12,19-22,25-26H,7-8,13-18H2,1-6H3
InChIKeyMZIFSGBZMCSNOA-UHFFFAOYSA-N
MW490.13 g/mol
LogP6.22
Rot. Bonds10

About methyl 3-butyl-4-[4-[(2-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate

methyl 3-butyl-4-[4-[(2-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate (PubChem CID 68705104) has the molecular formula C28H44ClN3O2 and a molecular weight of 490.13 g/mol. Its IUPAC name is methyl 3-butyl-4-[4-[(2-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-4-[4-[(2-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
PubChem CID68705104
Molecular FormulaC28H44ClN3O2
Molecular Weight490.13 g/mol
Exact Mass489.31
IUPAC Namemethyl 3-butyl-4-[4-[(2-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
SMILESCCCCN1C=NC(CC(C)C)(C(=O)OC)C1C1CCC(C(c2ccccc2Cl)N(C)C)CC1
InChIInChI=1S/C28H44ClN3O2/c1-7-8-17-32-19-30-28(18-20(2)3,27(33)34-6)26(32)22-15-13-21(14-16-22)25(31(4)5)23-11-9-10-12-24(23)29/h9-12,19-22,25-26H,7-8,13-18H2,1-6H3
InChIKeyMZIFSGBZMCSNOA-UHFFFAOYSA-N
XLogP6.22
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.13
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-4-[4-[(2-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 3-butyl-4-[4-[(2-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate (CID 68705104) is methyl 3-butyl-4-[4-[(2-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 3-butyl-4-[4-[(2-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 3-butyl-4-[4-[(2-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate is CCCCN1C=NC(CC(C)C)(C(=O)OC)C1C1CCC(C(c2ccccc2Cl)N(C)C)CC1.
What is the InChIKey of methyl 3-butyl-4-[4-[(2-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate?
The InChIKey is MZIFSGBZMCSNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44ClN3O2/c1-7-8-17-32-19-30-28(18-20(2)3,27(33)34-6)26(32)22-15-13-21(14-16-22)25(31(4)5)23-11-9-10-12-24(23)29/h9-12,19-22,25-26H,7-8,13-18H2,1-6H3.
What are the key properties of methyl 3-butyl-4-[4-[(2-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate?
methyl 3-butyl-4-[4-[(2-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate has a molecular weight of 490.13 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-4-[4-[(2-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate is sourced from PubChem (CID 68705104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).