(2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one

C14H20ClN2O2+ — CID 7405258

IUPAC(2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
SMILESC[C@@H](Oc1cccc(Cl)c1)C(=O)N1CC[NH+](C)CC1
InChIInChI=1S/C14H19ClN2O2/c1-11(19-13-5-3-4-12(15)10-13)14(18)17-8-6-16(2)7-9-17/h3-5,10-11H,6-9H2,1-2H3/p+1/t11-/m1/s1
InChIKeyQIFGAFIMPRFEKT-LLVKDONJSA-O
MW283.78 g/mol
LogP0.46
Rot. Bonds3

About (2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one

(2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one (PubChem CID 7405258) has the molecular formula C14H20ClN2O2+ and a molecular weight of 283.78 g/mol. Its IUPAC name is (2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
PubChem CID7405258
Molecular FormulaC14H20ClN2O2+
Molecular Weight283.78 g/mol
Exact Mass283.12
IUPAC Name(2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
SMILESC[C@@H](Oc1cccc(Cl)c1)C(=O)N1CC[NH+](C)CC1
InChIInChI=1S/C14H19ClN2O2/c1-11(19-13-5-3-4-12(15)10-13)14(18)17-8-6-16(2)7-9-17/h3-5,10-11H,6-9H2,1-2H3/p+1/t11-/m1/s1
InChIKeyQIFGAFIMPRFEKT-LLVKDONJSA-O
XLogP0.46
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
2-(3-chlorophenoxy)-1-(4-chloropiperidin-1-yl)propan-1-one
CID 55185310
(2S)-2-(3-chlorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 898248
1-(4-aminopiperidin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 55037082
2-(3-chlorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2931302
2-(3-chlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 112765505
(2S)-2-(3-chlorophenoxy)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 25439683
2-(3-chlorophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60957511
2-(3-chlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43391609
1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 2933143
(2R)-2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
CID 9173122
2-(3-chlorophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 43001973

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?
The IUPAC name of (2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one (CID 7405258) is (2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one is C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CC[NH+](C)CC1.
What is the InChIKey of (2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?
The InChIKey is QIFGAFIMPRFEKT-LLVKDONJSA-O. The full InChI is InChI=1S/C14H19ClN2O2/c1-11(19-13-5-3-4-12(15)10-13)14(18)17-8-6-16(2)7-9-17/h3-5,10-11H,6-9H2,1-2H3/p+1/t11-/m1/s1.
What are the key properties of (2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?
(2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one has a molecular weight of 283.78 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one is sourced from PubChem (CID 7405258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).