N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide

C25H33BrN4O2Si — CID 172628441

IUPACN-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(Br)ccc2NC(=O)c2ncc(C#N)n2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C25H33BrN4O2Si/c1-25(2)10-8-18(9-11-25)21-14-19(26)6-7-22(21)29-24(31)23-28-16-20(15-27)30(23)17-32-12-13-33(3,4)5/h6-8,14,16H,9-13,17H2,1-5H3,(H,29,31)
InChIKeyJOQRMOXYMUFVEK-UHFFFAOYSA-N
MW529.56 g/mol
LogP6.68
Rot. Bonds8

About N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide

N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (PubChem CID 172628441) has the molecular formula C25H33BrN4O2Si and a molecular weight of 529.56 g/mol. Its IUPAC name is N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
PubChem CID172628441
Molecular FormulaC25H33BrN4O2Si
Molecular Weight529.56 g/mol
Exact Mass528.16
IUPAC NameN-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(Br)ccc2NC(=O)c2ncc(C#N)n2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C25H33BrN4O2Si/c1-25(2)10-8-18(9-11-25)21-14-19(26)6-7-22(21)29-24(31)23-28-16-20(15-27)30(23)17-32-12-13-33(3,4)5/h6-8,14,16H,9-13,17H2,1-5H3,(H,29,31)
InChIKeyJOQRMOXYMUFVEK-UHFFFAOYSA-N
XLogP6.68
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The IUPAC name of N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (CID 172628441) is N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.
What is the SMILES notation for N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The canonical SMILES for N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is CC1(C)CC=C(c2cc(Br)ccc2NC(=O)c2ncc(C#N)n2COCC[Si](C)(C)C)CC1.
What is the InChIKey of N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The InChIKey is JOQRMOXYMUFVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN4O2Si/c1-25(2)10-8-18(9-11-25)21-14-19(26)6-7-22(21)29-24(31)23-28-16-20(15-27)30(23)17-32-12-13-33(3,4)5/h6-8,14,16H,9-13,17H2,1-5H3,(H,29,31).
What are the key properties of N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is sourced from PubChem (CID 172628441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).