[(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium

C21H27BrN3O+ — CID 9348692

IUPAC[(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
SMILESCC[C@H]([NH2+]CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C21H26BrN3O/c1-2-20(17-8-10-18(22)11-9-17)23-16-21(26)25-14-12-24(13-15-25)19-6-4-3-5-7-19/h3-11,20,23H,2,12-16H2,1H3/p+1/t20-/m0/s1
InChIKeyZMJWGQPEMMYJII-FQEVSTJZSA-O
MW417.37 g/mol
LogP2.81
Rot. Bonds6

About [(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium

[(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium (PubChem CID 9348692) has the molecular formula C21H27BrN3O+ and a molecular weight of 417.37 g/mol. Its IUPAC name is [(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
PubChem CID9348692
Molecular FormulaC21H27BrN3O+
Molecular Weight417.37 g/mol
Exact Mass416.13
IUPAC Name[(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
SMILESCC[C@H]([NH2+]CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C21H26BrN3O/c1-2-20(17-8-10-18(22)11-9-17)23-16-21(26)25-14-12-24(13-15-25)19-6-4-3-5-7-19/h3-11,20,23H,2,12-16H2,1H3/p+1/t20-/m0/s1
InChIKeyZMJWGQPEMMYJII-FQEVSTJZSA-O
XLogP2.81
TPSA40.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium with MolForge

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Related Compounds

[(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
CID 9348672
[(1R)-1-(4-bromophenyl)propyl]-[2-(2,6-diethylanilino)-2-oxoethyl]azanium
CID 9263599
[(1R)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
CID 9348920
2-(2,6-diethylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002140
1-[4-(3-bromophenyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 113079434
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
N-[4-[(2S)-butan-2-yl]phenyl]-4-phenylpiperazine-1-carboxamide
CID 40635402
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
2-(4-bromophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 94826197
2-(1-phenylethylamino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 108997260

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium?
The IUPAC name of [(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium (CID 9348692) is [(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium?
The canonical SMILES for [(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium is CC[C@H]([NH2+]CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Br)cc1.
What is the InChIKey of [(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium?
The InChIKey is ZMJWGQPEMMYJII-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H26BrN3O/c1-2-20(17-8-10-18(22)11-9-17)23-16-21(26)25-14-12-24(13-15-25)19-6-4-3-5-7-19/h3-11,20,23H,2,12-16H2,1H3/p+1/t20-/m0/s1.
What are the key properties of [(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium?
[(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium has a molecular weight of 417.37 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-bromophenyl)propyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium is sourced from PubChem (CID 9348692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).