(3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone

C15H21BrN2O2 — CID 50882656

IUPAC(3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(C)cc(Br)c2OC)CC1
InChIInChI=1S/C15H21BrN2O2/c1-4-17-5-7-18(8-6-17)15(19)12-9-11(2)10-13(16)14(12)20-3/h9-10H,4-8H2,1-3H3
InChIKeyCRFPUYAQAFHFRK-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.54
Rot. Bonds3

About (3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone

(3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone (PubChem CID 50882656) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is (3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
PubChem CID50882656
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name(3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(C)cc(Br)c2OC)CC1
InChIInChI=1S/C15H21BrN2O2/c1-4-17-5-7-18(8-6-17)15(19)12-9-11(2)10-13(16)14(12)20-3/h9-10H,4-8H2,1-3H3
InChIKeyCRFPUYAQAFHFRK-UHFFFAOYSA-N
XLogP2.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-5-ethyl-2-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 50882665
(3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone
CID 50883166
(2,4-dimethoxy-3-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 110763337
(4-ethylpiperazin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 25236189
(3-bromo-2,5-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 30291282
(4-ethylpiperazin-1-yl)-(2-fluoro-4-methylphenyl)methanone
CID 70215264
2-bromo-1-(3-bromo-2-methoxy-5-methylphenyl)ethanone
CID 82630845
(2-bromo-5-chlorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 113221419
1-[4-(3-bromo-2,5-dimethoxybenzoyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24671557
2-amino-1-(3-bromo-2-methoxy-5-methylphenyl)ethanone
CID 82623539
(5-amino-2,4-dimethylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 102704825
(4-ethylpiperazin-1-yl)-(2-methoxy-3-nitro-5-propan-2-ylphenyl)methanone
CID 50883209

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of (3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone (CID 50882656) is (3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for (3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc(C)cc(Br)c2OC)CC1.
What is the InChIKey of (3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is CRFPUYAQAFHFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-4-17-5-7-18(8-6-17)15(19)12-9-11(2)10-13(16)14(12)20-3/h9-10H,4-8H2,1-3H3.
What are the key properties of (3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone?
(3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 341.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 50882656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).