(2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one

C27H38N2O5 — CID 70833409

IUPAC(2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one
SMILESCCOc1ccc(CCC[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@H](O)CONO)cc1
InChIInChI=1S/C27H38N2O5/c1-2-33-24-13-11-21(12-14-24)9-6-10-25(26(30)20-34-28-32)27(31)29-17-15-23(16-18-29)19-22-7-4-3-5-8-22/h3-5,7-8,11-14,23,25-26,28,30,32H,2,6,9-10,15-20H2,1H3/t25-,26-/m1/s1
InChIKeyGKISKDNOMZOSLC-CLJLJLNGSA-N
MW470.61 g/mol
LogP3.78
Rot. Bonds13

About (2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one

(2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one (PubChem CID 70833409) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one
PubChem CID70833409
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Name(2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one
SMILESCCOc1ccc(CCC[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@H](O)CONO)cc1
InChIInChI=1S/C27H38N2O5/c1-2-33-24-13-11-21(12-14-24)9-6-10-25(26(30)20-34-28-32)27(31)29-17-15-23(16-18-29)19-22-7-4-3-5-8-22/h3-5,7-8,11-14,23,25-26,28,30,32H,2,6,9-10,15-20H2,1H3/t25-,26-/m1/s1
InChIKeyGKISKDNOMZOSLC-CLJLJLNGSA-N
XLogP3.78
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11662365
(2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11569264
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 43889147
tert-butyl (2S)-4-[(2R)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]pentanoyl]-2-methylpiperazine-1-carboxylate
CID 11641727
2-(4-benzylpiperidin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 22198150
(2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11685000
ethyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348071
(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 28567351
(2S)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one
CID 40537907
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)hexan-1-one
CID 103830858
(2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one
CID 40537850
4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide
CID 7545728

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one?
The IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one (CID 70833409) is (2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one.
What is the SMILES notation for (2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one?
The canonical SMILES for (2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one is CCOc1ccc(CCC[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)[C@H](O)CONO)cc1.
What is the InChIKey of (2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one?
The InChIKey is GKISKDNOMZOSLC-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-2-33-24-13-11-21(12-14-24)9-6-10-25(26(30)20-34-28-32)27(31)29-17-15-23(16-18-29)19-22-7-4-3-5-8-22/h3-5,7-8,11-14,23,25-26,28,30,32H,2,6,9-10,15-20H2,1H3/t25-,26-/m1/s1.
What are the key properties of (2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one?
(2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one has a molecular weight of 470.61 g/mol, XLogP of 3.78, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one is sourced from PubChem (CID 70833409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).