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

C32H44ClN3O2 — CID 152782058

IUPACmethyl 4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-3-(1-phenylethyl)-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(CC(C)C)N=CN(C(C)c2ccccc2)C1C1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1
InChIInChI=1S/C32H44ClN3O2/c1-22(2)20-32(31(37)38-6)30(36(21-34-32)23(3)24-10-8-7-9-11-24)27-14-12-25(13-15-27)29(35(4)5)26-16-18-28(33)19-17-26/h7-11,16-19,21-23,25,27,29-30H,12-15,20H2,1-6H3
InChIKeyGCDPODRUDPUGEY-UHFFFAOYSA-N
MW538.18 g/mol
LogP7.18
Rot. Bonds9

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

methyl 4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-3-(1-phenylethyl)-4H-imidazole-5-carboxylate (PubChem CID 152782058) has the molecular formula C32H44ClN3O2 and a molecular weight of 538.18 g/mol. Its IUPAC name is methyl 4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-3-(1-phenylethyl)-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-3-(1-phenylethyl)-4H-imidazole-5-carboxylate
PubChem CID152782058
Molecular FormulaC32H44ClN3O2
Molecular Weight538.18 g/mol
Exact Mass537.31
IUPAC Namemethyl 4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-3-(1-phenylethyl)-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(CC(C)C)N=CN(C(C)c2ccccc2)C1C1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1
InChIInChI=1S/C32H44ClN3O2/c1-22(2)20-32(31(37)38-6)30(36(21-34-32)23(3)24-10-8-7-9-11-24)27-14-12-25(13-15-27)29(35(4)5)26-16-18-28(33)19-17-26/h7-11,16-19,21-23,25,27,29-30H,12-15,20H2,1-6H3
InChIKeyGCDPODRUDPUGEY-UHFFFAOYSA-N
XLogP7.18
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.18
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-3-(1-phenylethyl)-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-3-(1-phenylethyl)-4H-imidazole-5-carboxylate (CID 152782058) is methyl 4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-3-(1-phenylethyl)-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-3-(1-phenylethyl)-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-3-(1-phenylethyl)-4H-imidazole-5-carboxylate is COC(=O)C1(CC(C)C)N=CN(C(C)c2ccccc2)C1C1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1.
What is the InChIKey of methyl 4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-3-(1-phenylethyl)-4H-imidazole-5-carboxylate?
The InChIKey is GCDPODRUDPUGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClN3O2/c1-22(2)20-32(31(37)38-6)30(36(21-34-32)23(3)24-10-8-7-9-11-24)27-14-12-25(13-15-27)29(35(4)5)26-16-18-28(33)19-17-26/h7-11,16-19,21-23,25,27,29-30H,12-15,20H2,1-6H3.
What are the key properties of methyl 4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-3-(1-phenylethyl)-4H-imidazole-5-carboxylate?
methyl 4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-3-(1-phenylethyl)-4H-imidazole-5-carboxylate has a molecular weight of 538.18 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]-5-(2-methylpropyl)-3-(1-phenylethyl)-4H-imidazole-5-carboxylate is sourced from PubChem (CID 152782058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).