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

C17H25NO3 — CID 7125581

IUPAC1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@@H](O)CN2CCC[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/t13-,16-/m0/s1
InChIKeyTWBCIGJDGCDJEC-BBRMVZONSA-N
MW291.39 g/mol
LogP2.36
Rot. Bonds6

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

1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone (PubChem CID 7125581) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
PubChem CID7125581
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@@H](O)CN2CCC[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/t13-,16-/m0/s1
InChIKeyTWBCIGJDGCDJEC-BBRMVZONSA-N
XLogP2.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]acetamide
CID 51422944
1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7157868
1-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone
CID 4551855
(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 7447463
1-[4-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 17472543
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone;hydrochloride
CID 16806994
(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 51422999
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
1-[4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]ethanone chloride
CID 53313566
1-[4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4227652
1-[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926891
4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]benzoic acid
CID 6486810

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone (CID 7125581) is 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone is CC(=O)c1ccc(OC[C@@H](O)CN2CCC[C@H](C)C2)cc1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone?
The InChIKey is TWBCIGJDGCDJEC-BBRMVZONSA-N. 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/t13-,16-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone?
1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone has a molecular weight of 291.39 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone is sourced from PubChem (CID 7125581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).