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

C31H48ClN3O2 — CID 16657047

IUPACmethyl 5-butan-2-yl-4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-4H-imidazole-5-carboxylate
SMILESCCC(C)C1(C(=O)OC)N=CN(C2CCCCC2)C1CC1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1
InChIInChI=1S/C31H48ClN3O2/c1-6-22(2)31(30(36)37-5)28(35(21-33-31)27-10-8-7-9-11-27)20-23-12-14-24(15-13-23)29(34(3)4)25-16-18-26(32)19-17-25/h16-19,21-24,27-29H,6-15,20H2,1-5H3
InChIKeyWUMLPDPFFWWRBZ-UHFFFAOYSA-N
MW530.20 g/mol
LogP7.14
Rot. Bonds9

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

methyl 5-butan-2-yl-4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-4H-imidazole-5-carboxylate (PubChem CID 16657047) has the molecular formula C31H48ClN3O2 and a molecular weight of 530.20 g/mol. Its IUPAC name is methyl 5-butan-2-yl-4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-butan-2-yl-4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-4H-imidazole-5-carboxylate
PubChem CID16657047
Molecular FormulaC31H48ClN3O2
Molecular Weight530.20 g/mol
Exact Mass529.34
IUPAC Namemethyl 5-butan-2-yl-4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-4H-imidazole-5-carboxylate
SMILESCCC(C)C1(C(=O)OC)N=CN(C2CCCCC2)C1CC1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1
InChIInChI=1S/C31H48ClN3O2/c1-6-22(2)31(30(36)37-5)28(35(21-33-31)27-10-8-7-9-11-27)20-23-12-14-24(15-13-23)29(34(3)4)25-16-18-26(32)19-17-25/h16-19,21-24,27-29H,6-15,20H2,1-5H3
InChIKeyWUMLPDPFFWWRBZ-UHFFFAOYSA-N
XLogP7.14
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.20
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-butan-2-yl-4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 5-butan-2-yl-4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-4H-imidazole-5-carboxylate (CID 16657047) is methyl 5-butan-2-yl-4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 5-butan-2-yl-4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 5-butan-2-yl-4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-4H-imidazole-5-carboxylate is CCC(C)C1(C(=O)OC)N=CN(C2CCCCC2)C1CC1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1.
What is the InChIKey of methyl 5-butan-2-yl-4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-4H-imidazole-5-carboxylate?
The InChIKey is WUMLPDPFFWWRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48ClN3O2/c1-6-22(2)31(30(36)37-5)28(35(21-33-31)27-10-8-7-9-11-27)20-23-12-14-24(15-13-23)29(34(3)4)25-16-18-26(32)19-17-25/h16-19,21-24,27-29H,6-15,20H2,1-5H3.
What are the key properties of methyl 5-butan-2-yl-4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-4H-imidazole-5-carboxylate?
methyl 5-butan-2-yl-4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-4H-imidazole-5-carboxylate has a molecular weight of 530.20 g/mol, XLogP of 7.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butan-2-yl-4-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-3-cyclohexyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 16657047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).