[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone

C22H29N2O4+ — CID 6968803

IUPAC[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC[NH+](C[C@@H](O)COc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C22H28N2O4/c1-17-4-3-5-21(14-17)28-16-19(25)15-23-10-12-24(13-11-23)22(26)18-6-8-20(27-2)9-7-18/h3-9,14,19,25H,10-13,15-16H2,1-2H3/p+1/t19-/m1/s1
InChIKeyPPQNTEUKCTXITF-LJQANCHMSA-O
MW385.48 g/mol
LogP0.78
Rot. Bonds7

About [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone

[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 6968803) has the molecular formula C22H29N2O4+ and a molecular weight of 385.48 g/mol. Its IUPAC name is [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
PubChem CID6968803
Molecular FormulaC22H29N2O4+
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC[NH+](C[C@@H](O)COc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C22H28N2O4/c1-17-4-3-5-21(14-17)28-16-19(25)15-23-10-12-24(13-11-23)22(26)18-6-8-20(27-2)9-7-18/h3-9,14,19,25H,10-13,15-16H2,1-2H3/p+1/t19-/m1/s1
InChIKeyPPQNTEUKCTXITF-LJQANCHMSA-O
XLogP0.78
TPSA63.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone with MolForge

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Related Compounds

[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
CID 43834277
(4-methoxyphenyl)-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638198
1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone
CID 4993276
(4-methoxyphenyl)-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]methanone
CID 46666074
[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1119141
1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4742984
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 9268265
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
(2S)-1-(3-methoxyphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 6940086
(2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 2046839
[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]piperazin-4-ium-1-yl]-morpholin-4-ylmethanone
CID 7126450
[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride
CID 18531540

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone (CID 6968803) is [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CC[NH+](C[C@@H](O)COc3cccc(C)c3)CC2)cc1.
What is the InChIKey of [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is PPQNTEUKCTXITF-LJQANCHMSA-O. The full InChI is InChI=1S/C22H28N2O4/c1-17-4-3-5-21(14-17)28-16-19(25)15-23-10-12-24(13-11-23)22(26)18-6-8-20(27-2)9-7-18/h3-9,14,19,25H,10-13,15-16H2,1-2H3/p+1/t19-/m1/s1.
What are the key properties of [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone?
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 385.48 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 6968803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).