2-[(2S,6S)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone

C18H25NO2 — CID 162981622

IUPAC2-[(2S,6S)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone
SMILESCC[C@@H](O)C[C@H]1C=CC[C@@H](CC(=O)c2ccccc2)N1C
InChIInChI=1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/t15-,16+,17-/m1/s1
InChIKeySEUNPTJHBYYPOX-IXDOHACOSA-N
MW287.40 g/mol
LogP3.05
Rot. Bonds6

About 2-[(2S,6S)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone

2-[(2S,6S)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone (PubChem CID 162981622) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-[(2S,6S)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S,6S)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone
PubChem CID162981622
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-[(2S,6S)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone
SMILESCC[C@@H](O)C[C@H]1C=CC[C@@H](CC(=O)c2ccccc2)N1C
InChIInChI=1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/t15-,16+,17-/m1/s1
InChIKeySEUNPTJHBYYPOX-IXDOHACOSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(2S,6S)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone (CID 162981622) is 2-[(2S,6S)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2S,6S)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2S,6S)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone is CC[C@@H](O)C[C@H]1C=CC[C@@H](CC(=O)c2ccccc2)N1C.
What is the InChIKey of 2-[(2S,6S)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone?
The InChIKey is SEUNPTJHBYYPOX-IXDOHACOSA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/t15-,16+,17-/m1/s1.
What are the key properties of 2-[(2S,6S)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone?
2-[(2S,6S)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone has a molecular weight of 287.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone is sourced from PubChem (CID 162981622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).