[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride

C21H27ClN2O4 — CID 43834277

IUPAC[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
SMILESCOc1ccc(C(=O)N2CC[NH+](CC(O)COc3ccccc3)CC2)cc1.[Cl-]
InChIInChI=1S/C21H26N2O4.ClH/c1-26-19-9-7-17(8-10-19)21(25)23-13-11-22(12-14-23)15-18(24)16-27-20-5-3-2-4-6-20;/h2-10,18,24H,11-16H2,1H3;1H
InChIKeyIRDZGQYTWVLQOI-UHFFFAOYSA-N
MW406.91 g/mol
LogP-2.52
Rot. Bonds7

About [4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride

[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride (PubChem CID 43834277) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is [4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride.

Molecular Properties

Compound Name[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
PubChem CID43834277
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
SMILESCOc1ccc(C(=O)N2CC[NH+](CC(O)COc3ccccc3)CC2)cc1.[Cl-]
InChIInChI=1S/C21H26N2O4.ClH/c1-26-19-9-7-17(8-10-19)21(25)23-13-11-22(12-14-23)15-18(24)16-27-20-5-3-2-4-6-20;/h2-10,18,24H,11-16H2,1H3;1H
InChIKeyIRDZGQYTWVLQOI-UHFFFAOYSA-N
XLogP-2.52
TPSA63.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 5-2.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 6968803
[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1119141
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6960306
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 9268265
[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 7361072
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5124530
[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate
CID 44891600
2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride
CID 18528343
(4-methoxyphenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744235
[4-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 9205251

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride?
The IUPAC name of [4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride (CID 43834277) is [4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride.
What is the SMILES notation for [4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride?
The canonical SMILES for [4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride is COc1ccc(C(=O)N2CC[NH+](CC(O)COc3ccccc3)CC2)cc1.[Cl-].
What is the InChIKey of [4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride?
The InChIKey is IRDZGQYTWVLQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4.ClH/c1-26-19-9-7-17(8-10-19)21(25)23-13-11-22(12-14-23)15-18(24)16-27-20-5-3-2-4-6-20;/h2-10,18,24H,11-16H2,1H3;1H.
What are the key properties of [4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride?
[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride has a molecular weight of 406.91 g/mol, XLogP of -2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride is sourced from PubChem (CID 43834277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).