2-(5-bromo-3-methylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid

C13H21BrN4O2 — CID 84745344

IUPAC2-(5-bromo-3-methylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid
SMILESCC(C)N1CCN(C(C(=O)O)c2c(Br)ncn2C)CC1
InChIInChI=1S/C13H21BrN4O2/c1-9(2)17-4-6-18(7-5-17)11(13(19)20)10-12(14)15-8-16(10)3/h8-9,11H,4-7H2,1-3H3,(H,19,20)
InChIKeyZPFZKYQOFWEFAT-UHFFFAOYSA-N
MW345.24 g/mol
LogP1.33
Rot. Bonds4

About 2-(5-bromo-3-methylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid

2-(5-bromo-3-methylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid (PubChem CID 84745344) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-(5-bromo-3-methylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-3-methylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid
PubChem CID84745344
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Name2-(5-bromo-3-methylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid
SMILESCC(C)N1CCN(C(C(=O)O)c2c(Br)ncn2C)CC1
InChIInChI=1S/C13H21BrN4O2/c1-9(2)17-4-6-18(7-5-17)11(13(19)20)10-12(14)15-8-16(10)3/h8-9,11H,4-7H2,1-3H3,(H,19,20)
InChIKeyZPFZKYQOFWEFAT-UHFFFAOYSA-N
XLogP1.33
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid
CID 84742959
2-(5-bromo-3-methyl-2-phenylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid
CID 84745757
2-(5-bromo-3-methylimidazol-4-yl)-2-(diethylamino)acetic acid
CID 84743747
2-(1,5-dimethylimidazol-4-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 84742102
2-(5-methyl-1H-imidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid
CID 84742953
2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425
2-(5-bromo-3-methylimidazol-4-yl)-2-(4-ethylpiperazin-1-yl)ethanamine
CID 84744534
2-(5-bromo-2,3-dimethylimidazol-4-yl)-2-morpholin-4-ylacetic acid
CID 84744613
1-bromo-7-propan-2-yl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 167225410
1,3-bis(2-chloro-3-pyridinyl)-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one
CID 174506401
2-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 43421741
2-(4-pyrazin-2-ylpiperazin-1-yl)propanoic acid
CID 62311866

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-methylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(5-bromo-3-methylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid (CID 84745344) is 2-(5-bromo-3-methylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-3-methylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-3-methylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid is CC(C)N1CCN(C(C(=O)O)c2c(Br)ncn2C)CC1.
What is the InChIKey of 2-(5-bromo-3-methylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid?
The InChIKey is ZPFZKYQOFWEFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c1-9(2)17-4-6-18(7-5-17)11(13(19)20)10-12(14)15-8-16(10)3/h8-9,11H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 2-(5-bromo-3-methylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid?
2-(5-bromo-3-methylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid has a molecular weight of 345.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 84745344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).