1-(4-hydroxybutyl)-6-[(3R)-3-hydroxy-4-phenylbutyl]piperidin-2-one

C19H29NO3 — CID 173142935

IUPAC1-(4-hydroxybutyl)-6-[(3R)-3-hydroxy-4-phenylbutyl]piperidin-2-one
SMILESO=C1CCCC(CC[C@@H](O)Cc2ccccc2)N1CCCCO
InChIInChI=1S/C19H29NO3/c21-14-5-4-13-20-17(9-6-10-19(20)23)11-12-18(22)15-16-7-2-1-3-8-16/h1-3,7-8,17-18,21-22H,4-6,9-15H2/t17?,18-/m1/s1
InChIKeyUIIKGCKGYQVSOX-QRWMCTBCSA-N
MW319.44 g/mol
LogP2.52
Rot. Bonds9

About 1-(4-hydroxybutyl)-6-[(3R)-3-hydroxy-4-phenylbutyl]piperidin-2-one

1-(4-hydroxybutyl)-6-[(3R)-3-hydroxy-4-phenylbutyl]piperidin-2-one (PubChem CID 173142935) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-6-[(3R)-3-hydroxy-4-phenylbutyl]piperidin-2-one.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-6-[(3R)-3-hydroxy-4-phenylbutyl]piperidin-2-one
PubChem CID173142935
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name1-(4-hydroxybutyl)-6-[(3R)-3-hydroxy-4-phenylbutyl]piperidin-2-one
SMILESO=C1CCCC(CC[C@@H](O)Cc2ccccc2)N1CCCCO
InChIInChI=1S/C19H29NO3/c21-14-5-4-13-20-17(9-6-10-19(20)23)11-12-18(22)15-16-7-2-1-3-8-16/h1-3,7-8,17-18,21-22H,4-6,9-15H2/t17?,18-/m1/s1
InChIKeyUIIKGCKGYQVSOX-QRWMCTBCSA-N
XLogP2.52
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
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-hydroxybutyl)-6-[(3R)-3-hydroxy-4-phenylbutyl]piperidin-2-one?
The IUPAC name of 1-(4-hydroxybutyl)-6-[(3R)-3-hydroxy-4-phenylbutyl]piperidin-2-one (CID 173142935) is 1-(4-hydroxybutyl)-6-[(3R)-3-hydroxy-4-phenylbutyl]piperidin-2-one.
What is the SMILES notation for 1-(4-hydroxybutyl)-6-[(3R)-3-hydroxy-4-phenylbutyl]piperidin-2-one?
The canonical SMILES for 1-(4-hydroxybutyl)-6-[(3R)-3-hydroxy-4-phenylbutyl]piperidin-2-one is O=C1CCCC(CC[C@@H](O)Cc2ccccc2)N1CCCCO.
What is the InChIKey of 1-(4-hydroxybutyl)-6-[(3R)-3-hydroxy-4-phenylbutyl]piperidin-2-one?
The InChIKey is UIIKGCKGYQVSOX-QRWMCTBCSA-N. The full InChI is InChI=1S/C19H29NO3/c21-14-5-4-13-20-17(9-6-10-19(20)23)11-12-18(22)15-16-7-2-1-3-8-16/h1-3,7-8,17-18,21-22H,4-6,9-15H2/t17?,18-/m1/s1.
What are the key properties of 1-(4-hydroxybutyl)-6-[(3R)-3-hydroxy-4-phenylbutyl]piperidin-2-one?
1-(4-hydroxybutyl)-6-[(3R)-3-hydroxy-4-phenylbutyl]piperidin-2-one has a molecular weight of 319.44 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-6-[(3R)-3-hydroxy-4-phenylbutyl]piperidin-2-one is sourced from PubChem (CID 173142935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).