(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide

C26H35N3O5 — CID 11547288

IUPAC(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
SMILESCCOc1ccc(CCC[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H](O)C(=O)NO)cc1
InChIInChI=1S/C26H35N3O5/c1-2-34-22-13-11-20(12-14-22)9-6-10-23(24(30)25(31)27-33)26(32)29-17-15-28(16-18-29)19-21-7-4-3-5-8-21/h3-5,7-8,11-14,23-24,30,33H,2,6,9-10,15-19H2,1H3,(H,27,31)/t23-,24+/m1/s1
InChIKeyFFRYMIRRVBMZAD-RPWUZVMVSA-N
MW469.58 g/mol
LogP2.23
Rot. Bonds11

About (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide

(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide (PubChem CID 11547288) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide.

Molecular Properties

Compound Name(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
PubChem CID11547288
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Name(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
SMILESCCOc1ccc(CCC[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H](O)C(=O)NO)cc1
InChIInChI=1S/C26H35N3O5/c1-2-34-22-13-11-20(12-14-22)9-6-10-23(24(30)25(31)27-33)26(32)29-17-15-28(16-18-29)19-21-7-4-3-5-8-21/h3-5,7-8,11-14,23-24,30,33H,2,6,9-10,15-19H2,1H3,(H,27,31)/t23-,24+/m1/s1
InChIKeyFFRYMIRRVBMZAD-RPWUZVMVSA-N
XLogP2.23
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 58487950
(2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11662365
(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)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11569264
tert-butyl (2S)-4-[(2R)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]pentanoyl]-2-methylpiperazine-1-carboxylate
CID 11641727
(2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one
CID 70833409
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
2-(4-benzylpiperazin-1-yl)-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 44902030
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
(2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal
CID 89012665
2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138
6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide
CID 143006270

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
The IUPAC name of (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide (CID 11547288) is (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide.
What is the SMILES notation for (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
The canonical SMILES for (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide is CCOc1ccc(CCC[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H](O)C(=O)NO)cc1.
What is the InChIKey of (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
The InChIKey is FFRYMIRRVBMZAD-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-2-34-22-13-11-20(12-14-22)9-6-10-23(24(30)25(31)27-33)26(32)29-17-15-28(16-18-29)19-21-7-4-3-5-8-21/h3-5,7-8,11-14,23-24,30,33H,2,6,9-10,15-19H2,1H3,(H,27,31)/t23-,24+/m1/s1.
What are the key properties of (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide has a molecular weight of 469.58 g/mol, XLogP of 2.23, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide is sourced from PubChem (CID 11547288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).