1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride

C17H26ClNO2 — CID 2994155

IUPAC1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1cccc(OCCCN2CCCC(C)C2)c1.Cl
InChIInChI=1S/C17H25NO2.ClH/c1-14-6-4-9-18(13-14)10-5-11-20-17-8-3-7-16(12-17)15(2)19;/h3,7-8,12,14H,4-6,9-11,13H2,1-2H3;1H
InChIKeyVKMJTSQZWMBLLJ-UHFFFAOYSA-N
MW311.85 g/mol
LogP3.81
Rot. Bonds6

About 1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride

1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride (PubChem CID 2994155) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is 1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride
PubChem CID2994155
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1cccc(OCCCN2CCCC(C)C2)c1.Cl
InChIInChI=1S/C17H25NO2.ClH/c1-14-6-4-9-18(13-14)10-5-11-20-17-8-3-7-16(12-17)15(2)19;/h3,7-8,12,14H,4-6,9-11,13H2,1-2H3;1H
InChIKeyVKMJTSQZWMBLLJ-UHFFFAOYSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone
CID 7394006
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
1-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 79168162
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
3-(3-bromophenoxy)-N-[3-(3-methylpiperidin-1-yl)propyl]propanamide
CID 55718087
1-[3-(4-chloro-3-ethylphenoxy)propyl]-3-methylpiperidine
CID 2935991
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119492322
4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride
CID 2994240
3-[2-(3-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 61434873
3-[2-(3-aminopiperidin-1-yl)ethoxy]benzoic acid
CID 61403557
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
CID 40801831

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride (CID 2994155) is 1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride is CC(=O)c1cccc(OCCCN2CCCC(C)C2)c1.Cl.
What is the InChIKey of 1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride?
The InChIKey is VKMJTSQZWMBLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.ClH/c1-14-6-4-9-18(13-14)10-5-11-20-17-8-3-7-16(12-17)15(2)19;/h3,7-8,12,14H,4-6,9-11,13H2,1-2H3;1H.
What are the key properties of 1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride?
1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride has a molecular weight of 311.85 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 2994155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).