4-amino-N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide

C25H37BrN4O3Si — CID 71159775

IUPAC4-amino-N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
SMILESCC(C)(O)c1c(N)nc(C(=O)Nc2ccc(Br)cc2C2=CCCCC2)n1COCC[Si](C)(C)C
InChIInChI=1S/C25H37BrN4O3Si/c1-25(2,32)21-22(27)29-23(30(21)16-33-13-14-34(3,4)5)24(31)28-20-12-11-18(26)15-19(20)17-9-7-6-8-10-17/h9,11-12,15,32H,6-8,10,13-14,16,27H2,1-5H3,(H,28,31)
InChIKeyRKYQUNPZOANQQB-UHFFFAOYSA-N
MW549.59 g/mol
LogP5.98
Rot. Bonds9

About 4-amino-N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide

4-amino-N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (PubChem CID 71159775) has the molecular formula C25H37BrN4O3Si and a molecular weight of 549.59 g/mol. Its IUPAC name is 4-amino-N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
PubChem CID71159775
Molecular FormulaC25H37BrN4O3Si
Molecular Weight549.59 g/mol
Exact Mass548.18
IUPAC Name4-amino-N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
SMILESCC(C)(O)c1c(N)nc(C(=O)Nc2ccc(Br)cc2C2=CCCCC2)n1COCC[Si](C)(C)C
InChIInChI=1S/C25H37BrN4O3Si/c1-25(2,32)21-22(27)29-23(30(21)16-33-13-14-34(3,4)5)24(31)28-20-12-11-18(26)15-19(20)17-9-7-6-8-10-17/h9,11-12,15,32H,6-8,10,13-14,16,27H2,1-5H3,(H,28,31)
InChIKeyRKYQUNPZOANQQB-UHFFFAOYSA-N
XLogP5.98
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-amino-N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The IUPAC name of 4-amino-N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (CID 71159775) is 4-amino-N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.
What is the SMILES notation for 4-amino-N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The canonical SMILES for 4-amino-N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is CC(C)(O)c1c(N)nc(C(=O)Nc2ccc(Br)cc2C2=CCCCC2)n1COCC[Si](C)(C)C.
What is the InChIKey of 4-amino-N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The InChIKey is RKYQUNPZOANQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37BrN4O3Si/c1-25(2,32)21-22(27)29-23(30(21)16-33-13-14-34(3,4)5)24(31)28-20-12-11-18(26)15-19(20)17-9-7-6-8-10-17/h9,11-12,15,32H,6-8,10,13-14,16,27H2,1-5H3,(H,28,31).
What are the key properties of 4-amino-N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
4-amino-N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide has a molecular weight of 549.59 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-bromo-2-(cyclohexen-1-yl)phenyl]-5-(2-hydroxypropan-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is sourced from PubChem (CID 71159775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).