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

C16H25N2O2+ — CID 9173122

IUPAC(2R)-2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
SMILESCc1ccc(O[C@H](C)C(=O)N2CC[NH+](C)CC2)cc1C
InChIInChI=1S/C16H24N2O2/c1-12-5-6-15(11-13(12)2)20-14(3)16(19)18-9-7-17(4)8-10-18/h5-6,11,14H,7-10H2,1-4H3/p+1/t14-/m1/s1
InChIKeyLMNYWHIYAHADBN-CQSZACIVSA-O
MW277.39 g/mol
LogP0.43
Rot. Bonds3

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

(2R)-2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one (PubChem CID 9173122) has the molecular formula C16H25N2O2+ and a molecular weight of 277.39 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
PubChem CID9173122
Molecular FormulaC16H25N2O2+
Molecular Weight277.39 g/mol
Exact Mass277.19
IUPAC Name(2R)-2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
SMILESCc1ccc(O[C@H](C)C(=O)N2CC[NH+](C)CC2)cc1C
InChIInChI=1S/C16H24N2O2/c1-12-5-6-15(11-13(12)2)20-14(3)16(19)18-9-7-17(4)8-10-18/h5-6,11,14H,7-10H2,1-4H3/p+1/t14-/m1/s1
InChIKeyLMNYWHIYAHADBN-CQSZACIVSA-O
XLogP0.43
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24695297
(2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
CID 7405258
2-(4-bromo-3-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 83133278
1-(4-hydroxypiperidin-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
CID 110895183
2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 111434137
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
2-methyl-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzenesulfonamide
CID 82915807
2-(3,4-dimethylphenoxy)propanoate
CID 4744716
(2R)-2-(3,4-dimethylphenoxy)propanoyl chloride
CID 51663756
2-(3,4-difluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112788400
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 2969657

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?
The IUPAC name of (2R)-2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one (CID 9173122) is (2R)-2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one is Cc1ccc(O[C@H](C)C(=O)N2CC[NH+](C)CC2)cc1C.
What is the InChIKey of (2R)-2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?
The InChIKey is LMNYWHIYAHADBN-CQSZACIVSA-O. The full InChI is InChI=1S/C16H24N2O2/c1-12-5-6-15(11-13(12)2)20-14(3)16(19)18-9-7-17(4)8-10-18/h5-6,11,14H,7-10H2,1-4H3/p+1/t14-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?
(2R)-2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one has a molecular weight of 277.39 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one is sourced from PubChem (CID 9173122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).