1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-3-yl]propoxy]phenyl]ethanone

C18H27NO2 — CID 57227984

IUPAC1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-3-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCC[C@]2(C)CNC[C@@H](C)C2)cc1
InChIInChI=1S/C18H27NO2/c1-14-11-18(3,13-19-12-14)9-4-10-21-17-7-5-16(6-8-17)15(2)20/h5-8,14,19H,4,9-13H2,1-3H3/t14-,18-/m0/s1
InChIKeyLNRHEPGZYDOTDO-KSSFIOAISA-N
MW289.42 g/mol
LogP3.68
Rot. Bonds6

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

1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-3-yl]propoxy]phenyl]ethanone (PubChem CID 57227984) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-3-yl]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-3-yl]propoxy]phenyl]ethanone
PubChem CID57227984
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-3-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCC[C@]2(C)CNC[C@@H](C)C2)cc1
InChIInChI=1S/C18H27NO2/c1-14-11-18(3,13-19-12-14)9-4-10-21-17-7-5-16(6-8-17)15(2)20/h5-8,14,19H,4,9-13H2,1-3H3/t14-,18-/m0/s1
InChIKeyLNRHEPGZYDOTDO-KSSFIOAISA-N
XLogP3.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-3-yl]propoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-3-yl]propoxy]phenyl]ethanone (CID 57227984) is 1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-3-yl]propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-3-yl]propoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-3-yl]propoxy]phenyl]ethanone is CC(=O)c1ccc(OCCC[C@]2(C)CNC[C@@H](C)C2)cc1.
What is the InChIKey of 1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-3-yl]propoxy]phenyl]ethanone?
The InChIKey is LNRHEPGZYDOTDO-KSSFIOAISA-N. The full InChI is InChI=1S/C18H27NO2/c1-14-11-18(3,13-19-12-14)9-4-10-21-17-7-5-16(6-8-17)15(2)20/h5-8,14,19H,4,9-13H2,1-3H3/t14-,18-/m0/s1.
What are the key properties of 1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-3-yl]propoxy]phenyl]ethanone?
1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-3-yl]propoxy]phenyl]ethanone has a molecular weight of 289.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-3-yl]propoxy]phenyl]ethanone is sourced from PubChem (CID 57227984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).