1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone

C19H21BrN2O2 — CID 1126121

IUPAC1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C19H21BrN2O2/c20-18-9-5-4-6-16(18)14-21-10-12-22(13-11-21)19(23)15-24-17-7-2-1-3-8-17/h1-9H,10-15H2
InChIKeyBROLUYBHZGVJDX-UHFFFAOYSA-N
MW389.29 g/mol
LogP3.17
Rot. Bonds5

About 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone

1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 1126121) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID1126121
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Name1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C19H21BrN2O2/c20-18-9-5-4-6-16(18)14-21-10-12-22(13-11-21)19(23)15-24-17-7-2-1-3-8-17/h1-9H,10-15H2
InChIKeyBROLUYBHZGVJDX-UHFFFAOYSA-N
XLogP3.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 171151135
1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone
CID 46998642
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone
CID 80659936
2-(4-chlorophenoxy)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19293287
1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003
2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366265
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55437296
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone (CID 1126121) is 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is BROLUYBHZGVJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2/c20-18-9-5-4-6-16(18)14-21-10-12-22(13-11-21)19(23)15-24-17-7-2-1-3-8-17/h1-9H,10-15H2.
What are the key properties of 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 389.29 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 1126121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).