(2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal

C26H34N2O5 — CID 89012665

IUPAC(2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal
SMILESCCOc1ccc(CCC[C@@H](C(=O)N2CCN(c3ccc(OC)cc3)CC2)[C@H](O)C=O)cc1
InChIInChI=1S/C26H34N2O5/c1-3-33-23-11-7-20(8-12-23)5-4-6-24(25(30)19-29)26(31)28-17-15-27(16-18-28)21-9-13-22(32-2)14-10-21/h7-14,19,24-25,30H,3-6,15-18H2,1-2H3/t24-,25-/m1/s1
InChIKeyYTQRXOXOWHFZDU-JWQCQUIFSA-N
MW454.57 g/mol
LogP2.94
Rot. Bonds11

About (2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal

(2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal (PubChem CID 89012665) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is (2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal.

Molecular Properties

Compound Name(2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal
PubChem CID89012665
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name(2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal
SMILESCCOc1ccc(CCC[C@@H](C(=O)N2CCN(c3ccc(OC)cc3)CC2)[C@H](O)C=O)cc1
InChIInChI=1S/C26H34N2O5/c1-3-33-23-11-7-20(8-12-23)5-4-6-24(25(30)19-29)26(31)28-17-15-27(16-18-28)21-9-13-22(32-2)14-10-21/h7-14,19,24-25,30H,3-6,15-18H2,1-2H3/t24-,25-/m1/s1
InChIKeyYTQRXOXOWHFZDU-JWQCQUIFSA-N
XLogP2.94
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-6-(4-methoxyphenyl)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)hexanal;N-methylhydroxylamine
CID 143006284
(2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11685000
(2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal
CID 89012877
5-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297855
2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 34932262
2-ethyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]hexan-1-one
CID 17217120
(2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 87360001
5-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297793
(2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 58487950
(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11547288
N-[2-(4-ethoxyphenoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 22830514
2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid
CID 94287158

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal?
The IUPAC name of (2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal (CID 89012665) is (2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal.
What is the SMILES notation for (2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal?
The canonical SMILES for (2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal is CCOc1ccc(CCC[C@@H](C(=O)N2CCN(c3ccc(OC)cc3)CC2)[C@H](O)C=O)cc1.
What is the InChIKey of (2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal?
The InChIKey is YTQRXOXOWHFZDU-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-3-33-23-11-7-20(8-12-23)5-4-6-24(25(30)19-29)26(31)28-17-15-27(16-18-28)21-9-13-22(32-2)14-10-21/h7-14,19,24-25,30H,3-6,15-18H2,1-2H3/t24-,25-/m1/s1.
What are the key properties of (2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal?
(2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal has a molecular weight of 454.57 g/mol, XLogP of 2.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal is sourced from PubChem (CID 89012665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).