1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one

C21H32FN3O3 — CID 56708991

IUPAC1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one
SMILESCOc1ccc(F)c(CN2CCCC(O)(CNCCN3CCCCC3)C2=O)c1
InChIInChI=1S/C21H32FN3O3/c1-28-18-6-7-19(22)17(14-18)15-25-12-5-8-21(27,20(25)26)16-23-9-13-24-10-3-2-4-11-24/h6-7,14,23,27H,2-5,8-13,15-16H2,1H3
InChIKeyYMPGSMPWXRUPLT-UHFFFAOYSA-N
MW393.50 g/mol
LogP1.76
Rot. Bonds8

About 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one

1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one (PubChem CID 56708991) has the molecular formula C21H32FN3O3 and a molecular weight of 393.50 g/mol. Its IUPAC name is 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one
PubChem CID56708991
Molecular FormulaC21H32FN3O3
Molecular Weight393.50 g/mol
Exact Mass393.24
IUPAC Name1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one
SMILESCOc1ccc(F)c(CN2CCCC(O)(CNCCN3CCCCC3)C2=O)c1
InChIInChI=1S/C21H32FN3O3/c1-28-18-6-7-19(22)17(14-18)15-25-12-5-8-21(27,20(25)26)16-23-9-13-24-10-3-2-4-11-24/h6-7,14,23,27H,2-5,8-13,15-16H2,1H3
InChIKeyYMPGSMPWXRUPLT-UHFFFAOYSA-N
XLogP1.76
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(methylamino)ethylamino]methyl]piperidin-2-one;dihydrochloride
CID 154887095
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
CID 56706258
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one
CID 95213366
(3R)-3-(butylaminomethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95198141
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-phenylethylamino)methyl]piperidin-2-one
CID 95553831
3-[[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]propanamide
CID 95200121
3-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]propanamide
CID 95200120
3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 56748993
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[[1-(hydroxymethyl)cyclobutyl]methylamino]methyl]piperidin-2-one
CID 56752510
2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide
CID 95227140
3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 45236045
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one
CID 95221796

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one?
The IUPAC name of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one (CID 56708991) is 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one.
What is the SMILES notation for 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one?
The canonical SMILES for 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one is COc1ccc(F)c(CN2CCCC(O)(CNCCN3CCCCC3)C2=O)c1.
What is the InChIKey of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one?
The InChIKey is YMPGSMPWXRUPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O3/c1-28-18-6-7-19(22)17(14-18)15-25-12-5-8-21(27,20(25)26)16-23-9-13-24-10-3-2-4-11-24/h6-7,14,23,27H,2-5,8-13,15-16H2,1H3.
What are the key properties of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one?
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one has a molecular weight of 393.50 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one is sourced from PubChem (CID 56708991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).