[4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone

C15H21BrN2O2 — CID 80661218

IUPAC[4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCN(CCBr)CC2)cc1
InChIInChI=1S/C15H21BrN2O2/c1-2-20-14-5-3-13(4-6-14)15(19)18-11-9-17(8-7-16)10-12-18/h3-6H,2,7-12H2,1H3
InChIKeyIESAXZOIJKRZCK-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.24
Rot. Bonds5

About [4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone

[4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone (PubChem CID 80661218) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is [4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
PubChem CID80661218
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name[4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCN(CCBr)CC2)cc1
InChIInChI=1S/C15H21BrN2O2/c1-2-20-14-5-3-13(4-6-14)15(19)18-11-9-17(8-7-16)10-12-18/h3-6H,2,7-12H2,1H3
InChIKeyIESAXZOIJKRZCK-UHFFFAOYSA-N
XLogP2.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
(4-ethoxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571371
1-[4-(4-ethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 172888753
(4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816656
[4-(2-bromoethyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 80661320
N-(4-ethoxyphenyl)-4-(4-ethylpiperazine-1-carbonyl)benzamide
CID 109046298
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 163326478
[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108545851
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 80666145
4-(4-ethoxybenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812417
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone?
The IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone (CID 80661218) is [4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)N2CCN(CCBr)CC2)cc1.
What is the InChIKey of [4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone?
The InChIKey is IESAXZOIJKRZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-2-20-14-5-3-13(4-6-14)15(19)18-11-9-17(8-7-16)10-12-18/h3-6H,2,7-12H2,1H3.
What are the key properties of [4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone?
[4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone has a molecular weight of 341.25 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 80661218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).