1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one

C16H23BrN2O — CID 63610961

IUPAC1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one
SMILESCC1CN(CCCC(=O)c2ccc(Br)cc2)CCN1C
InChIInChI=1S/C16H23BrN2O/c1-13-12-19(11-10-18(13)2)9-3-4-16(20)14-5-7-15(17)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyMXWCACKXUIBLPZ-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.05
Rot. Bonds5

About 1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one

1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one (PubChem CID 63610961) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one
PubChem CID63610961
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one
SMILESCC1CN(CCCC(=O)c2ccc(Br)cc2)CCN1C
InChIInChI=1S/C16H23BrN2O/c1-13-12-19(11-10-18(13)2)9-3-4-16(20)14-5-7-15(17)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyMXWCACKXUIBLPZ-UHFFFAOYSA-N
XLogP3.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one
CID 43229459
1-(4-bromophenyl)-4-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 63567923
1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione
CID 79497216
2-(3,4-dimethylpiperazin-1-yl)-1-(4-hydroxyphenyl)ethanone
CID 63608714
6-(3,4-dimethylpiperazin-1-yl)hexan-2-one
CID 63610626
1-(4-bromophenyl)-4-(2-ethyl-5-methylpyrrolidin-1-yl)butan-1-one
CID 83220400
1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 54885784
1-(4-bromophenyl)-4-(2,3,5-trimethylpiperidin-1-yl)butan-1-one
CID 114594159
1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 55140173
3-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 63635456
1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one
CID 107456835
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one (CID 63610961) is 1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one is CC1CN(CCCC(=O)c2ccc(Br)cc2)CCN1C.
What is the InChIKey of 1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one?
The InChIKey is MXWCACKXUIBLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-13-12-19(11-10-18(13)2)9-3-4-16(20)14-5-7-15(17)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one?
1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one has a molecular weight of 339.28 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 63610961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).