1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one

C17H25BrN2O — CID 43229281

IUPAC1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one
SMILESCN1CCC(N(C)CCCC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H25BrN2O/c1-19-12-9-16(10-13-19)20(2)11-3-4-17(21)14-5-7-15(18)8-6-14/h5-8,16H,3-4,9-13H2,1-2H3
InChIKeyBELCSKVITGCPLO-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.44
Rot. Bonds6

About 1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one

1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one (PubChem CID 43229281) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one
PubChem CID43229281
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one
SMILESCN1CCC(N(C)CCCC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H25BrN2O/c1-19-12-9-16(10-13-19)20(2)11-3-4-17(21)14-5-7-15(18)8-6-14/h5-8,16H,3-4,9-13H2,1-2H3
InChIKeyBELCSKVITGCPLO-UHFFFAOYSA-N
XLogP3.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one
CID 43229286
4-[cyclopropyl(methyl)amino]-1-phenylbutan-1-one
CID 43792894
1-(4-bromophenyl)-4-[methyl-(2-methylcyclohexyl)amino]butan-1-one
CID 63566115
1-(4-bromophenyl)-2-[cyclopropyl(methyl)amino]ethanone
CID 43795016
1-(4-bromophenyl)-4-[methyl(oxan-4-ylmethyl)amino]butan-1-one
CID 63711732
1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one
CID 79312393
1-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]propan-1-one
CID 62612491
1-(4-fluorophenyl)-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butan-1-one
CID 63273502
1-(4-bromophenyl)-4-[cyclopropyl(cyclopropylmethyl)amino]butan-1-one
CID 64522575
1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one
CID 61432303
1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride
CID 57388918
1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one
CID 79389968

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one (CID 43229281) is 1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one is CN1CCC(N(C)CCCC(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one?
The InChIKey is BELCSKVITGCPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-19-12-9-16(10-13-19)20(2)11-3-4-17(21)14-5-7-15(18)8-6-14/h5-8,16H,3-4,9-13H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one?
1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one has a molecular weight of 353.30 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one is sourced from PubChem (CID 43229281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).