ethyl 5-[2-(1-adamantyl)ethyl]-1-benzyl-2-(2-methylphenyl)imidazole-4-carboxylate

C32H38N2O2 — CID 57040741

IUPACethyl 5-[2-(1-adamantyl)ethyl]-1-benzyl-2-(2-methylphenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2C)n(Cc2ccccc2)c1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H38N2O2/c1-3-36-31(35)29-28(13-14-32-18-24-15-25(19-32)17-26(16-24)20-32)34(21-23-10-5-4-6-11-23)30(33-29)27-12-8-7-9-22(27)2/h4-12,24-26H,3,13-21H2,1-2H3
InChIKeyNTCDLIBUZSGTOO-UHFFFAOYSA-N
MW482.67 g/mol
LogP7.23
Rot. Bonds8

About ethyl 5-[2-(1-adamantyl)ethyl]-1-benzyl-2-(2-methylphenyl)imidazole-4-carboxylate

ethyl 5-[2-(1-adamantyl)ethyl]-1-benzyl-2-(2-methylphenyl)imidazole-4-carboxylate (PubChem CID 57040741) has the molecular formula C32H38N2O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is ethyl 5-[2-(1-adamantyl)ethyl]-1-benzyl-2-(2-methylphenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(1-adamantyl)ethyl]-1-benzyl-2-(2-methylphenyl)imidazole-4-carboxylate
PubChem CID57040741
Molecular FormulaC32H38N2O2
Molecular Weight482.67 g/mol
Exact Mass482.29
IUPAC Nameethyl 5-[2-(1-adamantyl)ethyl]-1-benzyl-2-(2-methylphenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2C)n(Cc2ccccc2)c1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H38N2O2/c1-3-36-31(35)29-28(13-14-32-18-24-15-25(19-32)17-26(16-24)20-32)34(21-23-10-5-4-6-11-23)30(33-29)27-12-8-7-9-22(27)2/h4-12,24-26H,3,13-21H2,1-2H3
InChIKeyNTCDLIBUZSGTOO-UHFFFAOYSA-N
XLogP7.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(1-adamantyl)ethyl]-1-benzyl-2-(2-methylphenyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(1-adamantyl)ethyl]-1-benzyl-2-(2-methylphenyl)imidazole-4-carboxylate (CID 57040741) is ethyl 5-[2-(1-adamantyl)ethyl]-1-benzyl-2-(2-methylphenyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(1-adamantyl)ethyl]-1-benzyl-2-(2-methylphenyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(1-adamantyl)ethyl]-1-benzyl-2-(2-methylphenyl)imidazole-4-carboxylate is CCOC(=O)c1nc(-c2ccccc2C)n(Cc2ccccc2)c1CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 5-[2-(1-adamantyl)ethyl]-1-benzyl-2-(2-methylphenyl)imidazole-4-carboxylate?
The InChIKey is NTCDLIBUZSGTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O2/c1-3-36-31(35)29-28(13-14-32-18-24-15-25(19-32)17-26(16-24)20-32)34(21-23-10-5-4-6-11-23)30(33-29)27-12-8-7-9-22(27)2/h4-12,24-26H,3,13-21H2,1-2H3.
What are the key properties of ethyl 5-[2-(1-adamantyl)ethyl]-1-benzyl-2-(2-methylphenyl)imidazole-4-carboxylate?
ethyl 5-[2-(1-adamantyl)ethyl]-1-benzyl-2-(2-methylphenyl)imidazole-4-carboxylate has a molecular weight of 482.67 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(1-adamantyl)ethyl]-1-benzyl-2-(2-methylphenyl)imidazole-4-carboxylate is sourced from PubChem (CID 57040741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).