4-[2-(5-bromo-4-phenylimidazol-1-yl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid

C20H25BrN4O3 — CID 175331628

IUPAC4-[2-(5-bromo-4-phenylimidazol-1-yl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)Cn2cnc(-c3ccccc3)c2Br)CCN1C(=O)O
InChIInChI=1S/C20H25BrN4O3/c1-20(2,3)15-11-23(9-10-25(15)19(27)28)16(26)12-24-13-22-17(18(24)21)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,27,28)
InChIKeyFYNIDUCOECDNNW-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.55
Rot. Bonds3

About 4-[2-(5-bromo-4-phenylimidazol-1-yl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid

4-[2-(5-bromo-4-phenylimidazol-1-yl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid (PubChem CID 175331628) has the molecular formula C20H25BrN4O3 and a molecular weight of 449.35 g/mol. Its IUPAC name is 4-[2-(5-bromo-4-phenylimidazol-1-yl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(5-bromo-4-phenylimidazol-1-yl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid
PubChem CID175331628
Molecular FormulaC20H25BrN4O3
Molecular Weight449.35 g/mol
Exact Mass448.11
IUPAC Name4-[2-(5-bromo-4-phenylimidazol-1-yl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)Cn2cnc(-c3ccccc3)c2Br)CCN1C(=O)O
InChIInChI=1S/C20H25BrN4O3/c1-20(2,3)15-11-23(9-10-25(15)19(27)28)16(26)12-24-13-22-17(18(24)21)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,27,28)
InChIKeyFYNIDUCOECDNNW-UHFFFAOYSA-N
XLogP3.55
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 141128589
4-(benzylcarbamoyl)-2-tert-butylpiperazine-1-carboxylic acid
CID 141407714
2-tert-butyl-4-naphthalen-1-ylpiperazine-1-carboxylic acid
CID 69091830
2-(4-phenyl-5-pyridin-4-ylimidazol-1-yl)-1-piperazin-1-ylethanone
CID 167352501
4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 130385080
1-(4,5-diphenylimidazol-1-yl)-2,2-dimethylpropan-1-one
CID 10662301
2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone
CID 74250068
4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 172849087
2-tert-butyl-4-(7-hydroxyquinolin-4-yl)piperazine-1-carboxylic acid
CID 175817762
5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one
CID 129354905
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856
2,2-dimethyl-1-[2-methyl-4-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 3529583

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-4-phenylimidazol-1-yl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(5-bromo-4-phenylimidazol-1-yl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid (CID 175331628) is 4-[2-(5-bromo-4-phenylimidazol-1-yl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(5-bromo-4-phenylimidazol-1-yl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(5-bromo-4-phenylimidazol-1-yl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid is CC(C)(C)C1CN(C(=O)Cn2cnc(-c3ccccc3)c2Br)CCN1C(=O)O.
What is the InChIKey of 4-[2-(5-bromo-4-phenylimidazol-1-yl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid?
The InChIKey is FYNIDUCOECDNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O3/c1-20(2,3)15-11-23(9-10-25(15)19(27)28)16(26)12-24-13-22-17(18(24)21)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,27,28).
What are the key properties of 4-[2-(5-bromo-4-phenylimidazol-1-yl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid?
4-[2-(5-bromo-4-phenylimidazol-1-yl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 449.35 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-4-phenylimidazol-1-yl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175331628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).