1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone

C17H26NO3+ — CID 7125580

IUPAC1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCC[C@H](C)C2)cc1
InChIInChI=1S/C17H25NO3/c1-13-4-3-9-18(10-13)11-16(20)12-21-17-7-5-15(6-8-17)14(2)19/h5-8,13,16,20H,3-4,9-12H2,1-2H3/p+1/t13-,16-/m0/s1
InChIKeyTWBCIGJDGCDJEC-BBRMVZONSA-O
MW292.40 g/mol
LogP0.94
Rot. Bonds6

About 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone

1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone (PubChem CID 7125580) has the molecular formula C17H26NO3+ and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
PubChem CID7125580
Molecular FormulaC17H26NO3+
Molecular Weight292.40 g/mol
Exact Mass292.19
IUPAC Name1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCC[C@H](C)C2)cc1
InChIInChI=1S/C17H25NO3/c1-13-4-3-9-18(10-13)11-16(20)12-21-17-7-5-15(6-8-17)14(2)19/h5-8,13,16,20H,3-4,9-12H2,1-2H3/p+1/t13-,16-/m0/s1
InChIKeyTWBCIGJDGCDJEC-BBRMVZONSA-O
XLogP0.94
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7125579
(2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7112419
1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7099223
1-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7125575
1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone
CID 7414829
(2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7165333
(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7329915
N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide
CID 7166476
methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate
CID 7165734
1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7125581
(2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 7178944
1-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone
CID 4551855

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone (CID 7125580) is 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone is CC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCC[C@H](C)C2)cc1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone?
The InChIKey is TWBCIGJDGCDJEC-BBRMVZONSA-O. The full InChI is InChI=1S/C17H25NO3/c1-13-4-3-9-18(10-13)11-16(20)12-21-17-7-5-15(6-8-17)14(2)19/h5-8,13,16,20H,3-4,9-12H2,1-2H3/p+1/t13-,16-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone?
1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone has a molecular weight of 292.40 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone is sourced from PubChem (CID 7125580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).