[2-[4-[di(propan-2-yl)amino]-1-hydroxy-2-phenylbutyl]phenyl] 2-acetamidoacetate

C26H36N2O4 — CID 143593317

IUPAC[2-[4-[di(propan-2-yl)amino]-1-hydroxy-2-phenylbutyl]phenyl] 2-acetamidoacetate
SMILESCC(=O)NCC(=O)Oc1ccccc1C(O)C(CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C26H36N2O4/c1-18(2)28(19(3)4)16-15-22(21-11-7-6-8-12-21)26(31)23-13-9-10-14-24(23)32-25(30)17-27-20(5)29/h6-14,18-19,22,26,31H,15-17H2,1-5H3,(H,27,29)
InChIKeyRKOVBEDRKSXJCA-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.05
Rot. Bonds11

About [2-[4-[di(propan-2-yl)amino]-1-hydroxy-2-phenylbutyl]phenyl] 2-acetamidoacetate

[2-[4-[di(propan-2-yl)amino]-1-hydroxy-2-phenylbutyl]phenyl] 2-acetamidoacetate (PubChem CID 143593317) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is [2-[4-[di(propan-2-yl)amino]-1-hydroxy-2-phenylbutyl]phenyl] 2-acetamidoacetate.

Molecular Properties

Compound Name[2-[4-[di(propan-2-yl)amino]-1-hydroxy-2-phenylbutyl]phenyl] 2-acetamidoacetate
PubChem CID143593317
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name[2-[4-[di(propan-2-yl)amino]-1-hydroxy-2-phenylbutyl]phenyl] 2-acetamidoacetate
SMILESCC(=O)NCC(=O)Oc1ccccc1C(O)C(CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C26H36N2O4/c1-18(2)28(19(3)4)16-15-22(21-11-7-6-8-12-21)26(31)23-13-9-10-14-24(23)32-25(30)17-27-20(5)29/h6-14,18-19,22,26,31H,15-17H2,1-5H3,(H,27,29)
InChIKeyRKOVBEDRKSXJCA-UHFFFAOYSA-N
XLogP4.05
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate
CID 54447009
[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] N-ethylcarbamate
CID 123154670
[2-[hydroxy(phenyl)methyl]phenyl] N,N-di(propan-2-yl)carbamate
CID 15423381
N-[2-[di(propan-2-yl)amino]ethyl]-2-(2-hydroxyphenyl)-2-phenylacetamide;hydrochloride
CID 19743115
[4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride
CID 159684512
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] butanoate;hydrochloride
CID 69133569
3-[1-(2-methoxyphenyl)ethyl-propan-2-ylamino]propanoic acid
CID 65057113
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid
CID 53258708
(3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 24805247
N-(3-hydroxy-3-phenylpropyl)acetamide
CID 67579721
ethyl 2-[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenoxy]carbonyl-methylamino]acetate
CID 69331796
3-bromo-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 68510554

Frequently Asked Questions

What is the IUPAC name of [2-[4-[di(propan-2-yl)amino]-1-hydroxy-2-phenylbutyl]phenyl] 2-acetamidoacetate?
The IUPAC name of [2-[4-[di(propan-2-yl)amino]-1-hydroxy-2-phenylbutyl]phenyl] 2-acetamidoacetate (CID 143593317) is [2-[4-[di(propan-2-yl)amino]-1-hydroxy-2-phenylbutyl]phenyl] 2-acetamidoacetate.
What is the SMILES notation for [2-[4-[di(propan-2-yl)amino]-1-hydroxy-2-phenylbutyl]phenyl] 2-acetamidoacetate?
The canonical SMILES for [2-[4-[di(propan-2-yl)amino]-1-hydroxy-2-phenylbutyl]phenyl] 2-acetamidoacetate is CC(=O)NCC(=O)Oc1ccccc1C(O)C(CCN(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of [2-[4-[di(propan-2-yl)amino]-1-hydroxy-2-phenylbutyl]phenyl] 2-acetamidoacetate?
The InChIKey is RKOVBEDRKSXJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-18(2)28(19(3)4)16-15-22(21-11-7-6-8-12-21)26(31)23-13-9-10-14-24(23)32-25(30)17-27-20(5)29/h6-14,18-19,22,26,31H,15-17H2,1-5H3,(H,27,29).
What are the key properties of [2-[4-[di(propan-2-yl)amino]-1-hydroxy-2-phenylbutyl]phenyl] 2-acetamidoacetate?
[2-[4-[di(propan-2-yl)amino]-1-hydroxy-2-phenylbutyl]phenyl] 2-acetamidoacetate has a molecular weight of 440.58 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[di(propan-2-yl)amino]-1-hydroxy-2-phenylbutyl]phenyl] 2-acetamidoacetate is sourced from PubChem (CID 143593317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).