5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one

C16H23BrN2O2 — CID 119470273

IUPAC5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one
SMILESCC1CNCCN1C(=O)CCCCOc1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O2/c1-13-12-18-9-10-19(13)16(20)4-2-3-11-21-15-7-5-14(17)6-8-15/h5-8,13,18H,2-4,9-12H2,1H3
InChIKeyRALNGVWREWAKPT-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.82
Rot. Bonds6

About 5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one

5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one (PubChem CID 119470273) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one
PubChem CID119470273
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one
SMILESCC1CNCCN1C(=O)CCCCOc1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O2/c1-13-12-18-9-10-19(13)16(20)4-2-3-11-21-15-7-5-14(17)6-8-15/h5-8,13,18H,2-4,9-12H2,1H3
InChIKeyRALNGVWREWAKPT-UHFFFAOYSA-N
XLogP2.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119473732
4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
CID 124571632
4-[3-(2-methylpiperazin-1-yl)-3-oxopropoxy]benzamide
CID 119471304
1-(2-methylpiperazin-1-yl)-2-(4-propoxyphenoxy)ethanone;hydrochloride
CID 119470131
4-bromo-N-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]benzamide;hydrochloride
CID 119472846
[5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone
CID 119472053
3-(3-methylphenoxy)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 62672416
5,5-dimethyl-1-(2-methylpiperazin-1-yl)hexan-1-one
CID 115273038
4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
CID 82705112
1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one
CID 119471180
5-(4-bromophenoxy)-N-piperidin-3-ylpentanamide;hydrochloride
CID 119424621
5-(4-bromophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644514

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one?
The IUPAC name of 5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one (CID 119470273) is 5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one.
What is the SMILES notation for 5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one?
The canonical SMILES for 5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one is CC1CNCCN1C(=O)CCCCOc1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one?
The InChIKey is RALNGVWREWAKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-13-12-18-9-10-19(13)16(20)4-2-3-11-21-15-7-5-14(17)6-8-15/h5-8,13,18H,2-4,9-12H2,1H3.
What are the key properties of 5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one?
5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one has a molecular weight of 355.28 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 119470273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).