2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one

C16H23BrN2O — CID 119580283

IUPAC2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one
SMILESCCC(Cc1cccc(Br)c1)C(=O)N1CCNC(C)C1
InChIInChI=1S/C16H23BrN2O/c1-3-14(9-13-5-4-6-15(17)10-13)16(20)19-8-7-18-12(2)11-19/h4-6,10,12,14,18H,3,7-9,11H2,1-2H3
InChIKeyYTRJKKROWMPMKX-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.84
Rot. Bonds4

About 2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one

2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one (PubChem CID 119580283) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one
PubChem CID119580283
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one
SMILESCCC(Cc1cccc(Br)c1)C(=O)N1CCNC(C)C1
InChIInChI=1S/C16H23BrN2O/c1-3-14(9-13-5-4-6-15(17)10-13)16(20)19-8-7-18-12(2)11-19/h4-6,10,12,14,18H,3,7-9,11H2,1-2H3
InChIKeyYTRJKKROWMPMKX-UHFFFAOYSA-N
XLogP2.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 124670153
2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119647862
2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methoxybutan-1-one
CID 119417559
2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one
CID 119635362
2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride
CID 119414571
2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one;hydrochloride
CID 119635361
3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one
CID 82095210
1-(3-methylpiperazin-1-yl)-2-phenylbutan-1-one;hydrochloride
CID 119579782
1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one
CID 119375894
N-[1-(3-methylpiperazin-1-yl)-1-oxopentan-2-yl]-2-phenylacetamide
CID 119577162
1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid
CID 119167743
N-[1-(3-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 119576791

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one (CID 119580283) is 2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one is CCC(Cc1cccc(Br)c1)C(=O)N1CCNC(C)C1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one?
The InChIKey is YTRJKKROWMPMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-3-14(9-13-5-4-6-15(17)10-13)16(20)19-8-7-18-12(2)11-19/h4-6,10,12,14,18H,3,7-9,11H2,1-2H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one?
2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one has a molecular weight of 339.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 119580283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).