ethyl 3-[N-butyl-4-[4-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]piperidin-1-yl]anilino]-3-oxopropanoate

C29H41N3O5 — CID 11489121

IUPACethyl 3-[N-butyl-4-[4-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]piperidin-1-yl]anilino]-3-oxopropanoate
SMILESCCCCN(C(=O)CC(=O)OCC)c1ccc(N2CCC(N[C@@H](C)[C@H](O)c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C29H41N3O5/c1-4-6-17-32(27(34)20-28(35)37-5-2)25-11-9-24(10-12-25)31-18-15-23(16-19-31)30-21(3)29(36)22-7-13-26(33)14-8-22/h7-14,21,23,29-30,33,36H,4-6,15-20H2,1-3H3/t21-,29-/m0/s1
InChIKeyZUZCKUMYWMVAOZ-LGGPFLRQSA-N
MW511.66 g/mol
LogP4.16
Rot. Bonds12

About ethyl 3-[N-butyl-4-[4-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]piperidin-1-yl]anilino]-3-oxopropanoate

ethyl 3-[N-butyl-4-[4-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]piperidin-1-yl]anilino]-3-oxopropanoate (PubChem CID 11489121) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is ethyl 3-[N-butyl-4-[4-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]piperidin-1-yl]anilino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[N-butyl-4-[4-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]piperidin-1-yl]anilino]-3-oxopropanoate
PubChem CID11489121
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Nameethyl 3-[N-butyl-4-[4-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]piperidin-1-yl]anilino]-3-oxopropanoate
SMILESCCCCN(C(=O)CC(=O)OCC)c1ccc(N2CCC(N[C@@H](C)[C@H](O)c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C29H41N3O5/c1-4-6-17-32(27(34)20-28(35)37-5-2)25-11-9-24(10-12-25)31-18-15-23(16-19-31)30-21(3)29(36)22-7-13-26(33)14-8-22/h7-14,21,23,29-30,33,36H,4-6,15-20H2,1-3H3/t21-,29-/m0/s1
InChIKeyZUZCKUMYWMVAOZ-LGGPFLRQSA-N
XLogP4.16
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[1-[4-(dibutylamino)phenyl]piperidin-4-yl]acetate
CID 167031186
N-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-3-methyl-N-propylbutanamide
CID 70972073
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate
CID 70129562
2-(cycloheptylamino)-1-(4-propylphenyl)propan-1-ol
CID 82316057
ethyl 2-[1-(4-aminophenyl)piperidin-4-yl]acetate
CID 1472673
ethyl 4-(3-methylbutan-2-ylamino)piperidine-1-carboxylate
CID 43196751
(2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid
CID 122044649
(2R)-3-hydroxy-2-[[1-(4-methylphenyl)piperidin-4-yl]amino]propanoic acid
CID 125441786
ethyl 2-(cyclopropylamino)-4-(N,4-dimethylanilino)butanoate
CID 63054168
ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate
CID 146459338

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[N-butyl-4-[4-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]piperidin-1-yl]anilino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[N-butyl-4-[4-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]piperidin-1-yl]anilino]-3-oxopropanoate (CID 11489121) is ethyl 3-[N-butyl-4-[4-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]piperidin-1-yl]anilino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[N-butyl-4-[4-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]piperidin-1-yl]anilino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[N-butyl-4-[4-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]piperidin-1-yl]anilino]-3-oxopropanoate is CCCCN(C(=O)CC(=O)OCC)c1ccc(N2CCC(N[C@@H](C)[C@H](O)c3ccc(O)cc3)CC2)cc1.
What is the InChIKey of ethyl 3-[N-butyl-4-[4-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]piperidin-1-yl]anilino]-3-oxopropanoate?
The InChIKey is ZUZCKUMYWMVAOZ-LGGPFLRQSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-4-6-17-32(27(34)20-28(35)37-5-2)25-11-9-24(10-12-25)31-18-15-23(16-19-31)30-21(3)29(36)22-7-13-26(33)14-8-22/h7-14,21,23,29-30,33,36H,4-6,15-20H2,1-3H3/t21-,29-/m0/s1.
What are the key properties of ethyl 3-[N-butyl-4-[4-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]piperidin-1-yl]anilino]-3-oxopropanoate?
ethyl 3-[N-butyl-4-[4-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]piperidin-1-yl]anilino]-3-oxopropanoate has a molecular weight of 511.66 g/mol, XLogP of 4.16, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[N-butyl-4-[4-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]piperidin-1-yl]anilino]-3-oxopropanoate is sourced from PubChem (CID 11489121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).