1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone

C19H30NO2+ — CID 7380047

IUPAC1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCC[NH+]2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C19H29NO2/c1-15-12-16(2)14-20(13-15)10-4-5-11-22-19-8-6-18(7-9-19)17(3)21/h6-9,15-16H,4-5,10-14H2,1-3H3/p+1/t15-,16+
InChIKeyWQQPEWWJJVZSMD-IYBDPMFKSA-O
MW304.45 g/mol
LogP2.61
Rot. Bonds7

About 1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone

1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone (PubChem CID 7380047) has the molecular formula C19H30NO2+ and a molecular weight of 304.45 g/mol. Its IUPAC name is 1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone
PubChem CID7380047
Molecular FormulaC19H30NO2+
Molecular Weight304.45 g/mol
Exact Mass304.23
IUPAC Name1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCC[NH+]2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C19H29NO2/c1-15-12-16(2)14-20(13-15)10-4-5-11-22-19-8-6-18(7-9-19)17(3)21/h6-9,15-16H,4-5,10-14H2,1-3H3/p+1/t15-,16+
InChIKeyWQQPEWWJJVZSMD-IYBDPMFKSA-O
XLogP2.61
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]ethanone
CID 7380320
1-[4-(4-fluorophenoxy)butyl]-3,5-dimethylpiperidin-1-ium chloride
CID 44655913
1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone
CID 7380050
1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone
CID 7380342
(3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
CID 7410909
(3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2183281
1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone
CID 7380370
1-[4-[6-[3-[6-(4-acetylphenoxy)hexoxy]phenoxy]hexoxy]phenyl]ethanone
CID 23520521
1-[3-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7394871
(3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium
CID 2300295
2-(4-acetylphenoxy)ethylboronic acid
CID 130141835
4-(4-acetylphenoxy)butyl-trimethylazanium bromide
CID 71336135

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone (CID 7380047) is 1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCC[NH+]2C[C@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of 1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone?
The InChIKey is WQQPEWWJJVZSMD-IYBDPMFKSA-O. The full InChI is InChI=1S/C19H29NO2/c1-15-12-16(2)14-20(13-15)10-4-5-11-22-19-8-6-18(7-9-19)17(3)21/h6-9,15-16H,4-5,10-14H2,1-3H3/p+1/t15-,16+.
What are the key properties of 1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone?
1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone has a molecular weight of 304.45 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]butoxy]phenyl]ethanone is sourced from PubChem (CID 7380047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).