(3-bromo-4-methoxyphenyl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone

C17H21BrN4O2 — CID 166229327

IUPAC(3-bromo-4-methoxyphenyl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(C)C(c3nccn3C)C2)cc1Br
InChIInChI=1S/C17H21BrN4O2/c1-20-8-9-22(11-14(20)16-19-6-7-21(16)2)17(23)12-4-5-15(24-3)13(18)10-12/h4-7,10,14H,8-9,11H2,1-3H3
InChIKeyOLZWAEOAGCRQFH-UHFFFAOYSA-N
MW393.29 g/mol
LogP2.32
Rot. Bonds3

About (3-bromo-4-methoxyphenyl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone

(3-bromo-4-methoxyphenyl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone (PubChem CID 166229327) has the molecular formula C17H21BrN4O2 and a molecular weight of 393.29 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
PubChem CID166229327
Molecular FormulaC17H21BrN4O2
Molecular Weight393.29 g/mol
Exact Mass392.08
IUPAC Name(3-bromo-4-methoxyphenyl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(C)C(c3nccn3C)C2)cc1Br
InChIInChI=1S/C17H21BrN4O2/c1-20-8-9-22(11-14(20)16-19-6-7-21(16)2)17(23)12-4-5-15(24-3)13(18)10-12/h4-7,10,14H,8-9,11H2,1-3H3
InChIKeyOLZWAEOAGCRQFH-UHFFFAOYSA-N
XLogP2.32
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1H-indol-5-yl-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 129478992
[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 129478430
(5-hydroxy-3-pyridinyl)-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 129474214
(3-bromo-4-methoxyphenyl)-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone
CID 63025771
(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226218
(3-chloro-4-methoxyphenyl)-[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]methanone
CID 96579758
(5-fluoro-2-pyridinyl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 128966106
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725
(3-bromo-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 60660628
(3,4-dimethoxyphenyl)-[(3R)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]methanone
CID 129346897
(2,6-dimethylpyrimidin-4-yl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 129001283
(2,5-dimethylfuran-3-yl)-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 129478549

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone (CID 166229327) is (3-bromo-4-methoxyphenyl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(C)C(c3nccn3C)C2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is OLZWAEOAGCRQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2/c1-20-8-9-22(11-14(20)16-19-6-7-21(16)2)17(23)12-4-5-15(24-3)13(18)10-12/h4-7,10,14H,8-9,11H2,1-3H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone?
(3-bromo-4-methoxyphenyl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 393.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 166229327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).