1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one

C17H27N2O+ — CID 4745475

IUPAC1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2O/c1-3-7-15(2)17(20)19-12-10-18(11-13-19)14-16-8-5-4-6-9-16/h4-6,8-9,15H,3,7,10-14H2,1-2H3/p+1
InChIKeyGTEMCOJIXLWYQZ-UHFFFAOYSA-O
MW275.42 g/mol
LogP1.35
Rot. Bonds5

About 1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one

1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one (PubChem CID 4745475) has the molecular formula C17H27N2O+ and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one
PubChem CID4745475
Molecular FormulaC17H27N2O+
Molecular Weight275.42 g/mol
Exact Mass275.21
IUPAC Name1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2O/c1-3-7-15(2)17(20)19-12-10-18(11-13-19)14-16-8-5-4-6-9-16/h4-6,8-9,15H,3,7,10-14H2,1-2H3/p+1
InChIKeyGTEMCOJIXLWYQZ-UHFFFAOYSA-O
XLogP1.35
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9041445
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one
CID 2184927
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one
CID 9173154
(3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11936699
4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide
CID 9295105
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(1R)-1-(2-methoxyphenyl)ethyl]azanium
CID 7492696
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 9041454
[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium
CID 8004350
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinoxalin-2-yloxypropan-1-one
CID 7986952
2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one
CID 2406412
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one
CID 7701118

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one (CID 4745475) is 1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one is CCCC(C)C(=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one?
The InChIKey is GTEMCOJIXLWYQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O/c1-3-7-15(2)17(20)19-12-10-18(11-13-19)14-16-8-5-4-6-9-16/h4-6,8-9,15H,3,7,10-14H2,1-2H3/p+1.
What are the key properties of 1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one?
1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one has a molecular weight of 275.42 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one is sourced from PubChem (CID 4745475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).