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

C16H23BrN2O2 — CID 60682587

IUPAC(3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(CC(C)C)CC2)cc1Br
InChIInChI=1S/C16H23BrN2O2/c1-12(2)11-18-6-8-19(9-7-18)16(20)13-4-5-15(21-3)14(17)10-13/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyQNKKUUUMYDGLJZ-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.87
Rot. Bonds4

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

(3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone (PubChem CID 60682587) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
PubChem CID60682587
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name(3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(CC(C)C)CC2)cc1Br
InChIInChI=1S/C16H23BrN2O2/c1-12(2)11-18-6-8-19(9-7-18)16(20)13-4-5-15(21-3)14(17)10-13/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyQNKKUUUMYDGLJZ-UHFFFAOYSA-N
XLogP2.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110799749
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725
(3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778016
(3-bromo-4-methoxyphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 46685283
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
(3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3549117
(3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46522257
(4-hydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 4740722
(3-bromo-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 60660628
azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone
CID 17351613
(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226218
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116506

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone (CID 60682587) is (3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(CC(C)C)CC2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The InChIKey is QNKKUUUMYDGLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-12(2)11-18-6-8-19(9-7-18)16(20)13-4-5-15(21-3)14(17)10-13/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
(3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone has a molecular weight of 355.28 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 60682587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).