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

C23H29BrN4O2Si — CID 59457532

IUPACN-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
SMILESC[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)Nc1ccc(Br)cc1C1=CCCCC1
InChIInChI=1S/C23H29BrN4O2Si/c1-31(2,3)12-11-30-16-28-15-19(14-25)26-22(28)23(29)27-21-10-9-18(24)13-20(21)17-7-5-4-6-8-17/h7,9-10,13,15H,4-6,8,11-12,16H2,1-3H3,(H,27,29)
InChIKeyMBQLHRKSLLCFTQ-UHFFFAOYSA-N
MW501.50 g/mol
LogP6.04
Rot. Bonds8

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

N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (PubChem CID 59457532) has the molecular formula C23H29BrN4O2Si and a molecular weight of 501.50 g/mol. Its IUPAC name is N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
PubChem CID59457532
Molecular FormulaC23H29BrN4O2Si
Molecular Weight501.50 g/mol
Exact Mass500.12
IUPAC NameN-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
SMILESC[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)Nc1ccc(Br)cc1C1=CCCCC1
InChIInChI=1S/C23H29BrN4O2Si/c1-31(2,3)12-11-30-16-28-15-19(14-25)26-22(28)23(29)27-21-10-9-18(24)13-20(21)17-7-5-4-6-8-17/h7,9-10,13,15H,4-6,8,11-12,16H2,1-3H3,(H,27,29)
InChIKeyMBQLHRKSLLCFTQ-UHFFFAOYSA-N
XLogP6.04
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 56.04
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-(cyclohexen-1-yl)phenyl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The IUPAC name of N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (CID 59457532) is N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.
What is the SMILES notation for N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The canonical SMILES for N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is C[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)Nc1ccc(Br)cc1C1=CCCCC1.
What is the InChIKey of N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The InChIKey is MBQLHRKSLLCFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN4O2Si/c1-31(2,3)12-11-30-16-28-15-19(14-25)26-22(28)23(29)27-21-10-9-18(24)13-20(21)17-7-5-4-6-8-17/h7,9-10,13,15H,4-6,8,11-12,16H2,1-3H3,(H,27,29).
What are the key properties of N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide has a molecular weight of 501.50 g/mol, XLogP of 6.04, 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-(cyclohexen-1-yl)phenyl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is sourced from PubChem (CID 59457532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).