(2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one

C15H22ClN2O2+ — CID 9172627

IUPAC(2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one
SMILESCC[C@H](Oc1ccc(Cl)cc1)C(=O)N1CC[NH+](C)CC1
InChIInChI=1S/C15H21ClN2O2/c1-3-14(20-13-6-4-12(16)5-7-13)15(19)18-10-8-17(2)9-11-18/h4-7,14H,3,8-11H2,1-2H3/p+1/t14-/m0/s1
InChIKeyQTWMELOWEGPAMY-AWEZNQCLSA-O
MW297.81 g/mol
LogP0.85
Rot. Bonds4

About (2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one

(2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one (PubChem CID 9172627) has the molecular formula C15H22ClN2O2+ and a molecular weight of 297.81 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one
PubChem CID9172627
Molecular FormulaC15H22ClN2O2+
Molecular Weight297.81 g/mol
Exact Mass297.14
IUPAC Name(2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one
SMILESCC[C@H](Oc1ccc(Cl)cc1)C(=O)N1CC[NH+](C)CC1
InChIInChI=1S/C15H21ClN2O2/c1-3-14(20-13-6-4-12(16)5-7-13)15(19)18-10-8-17(2)9-11-18/h4-7,14H,3,8-11H2,1-2H3/p+1/t14-/m0/s1
InChIKeyQTWMELOWEGPAMY-AWEZNQCLSA-O
XLogP0.85
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenoxy)-1-piperidin-1-ylbutan-1-one
CID 53286449
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one
CID 9180724
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenoxy)butan-1-one
CID 132667026
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
CID 132662906
(2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
CID 7405258
ethyl 4-[2-(4-fluorophenoxy)butanoyl]piperazine-1-carboxylate
CID 43875370
4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde
CID 93487859
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one
CID 21472286
1-(4-benzylpiperazin-1-yl)-2-(4-ethylphenoxy)butan-1-one
CID 132654804
(2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one
CID 9181538
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)butan-1-one
CID 92686007

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one (CID 9172627) is (2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one is CC[C@H](Oc1ccc(Cl)cc1)C(=O)N1CC[NH+](C)CC1.
What is the InChIKey of (2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one?
The InChIKey is QTWMELOWEGPAMY-AWEZNQCLSA-O. The full InChI is InChI=1S/C15H21ClN2O2/c1-3-14(20-13-6-4-12(16)5-7-13)15(19)18-10-8-17(2)9-11-18/h4-7,14H,3,8-11H2,1-2H3/p+1/t14-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one?
(2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one has a molecular weight of 297.81 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one is sourced from PubChem (CID 9172627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).