benzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate

C23H35NO6 — CID 166907155

IUPACbenzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate
SMILESCC(C)(C)C(=O)CCOCCOCCNC(=O)C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H35NO6/c1-22(2,3)19(25)11-13-28-15-16-29-14-12-24-20(26)23(4,5)21(27)30-17-18-9-7-6-8-10-18/h6-10H,11-17H2,1-5H3,(H,24,26)
InChIKeyCIJJYHIPAANPBG-UHFFFAOYSA-N
MW421.53 g/mol
LogP2.91
Rot. Bonds13

About benzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate

benzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate (PubChem CID 166907155) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is benzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate.

Molecular Properties

Compound Namebenzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate
PubChem CID166907155
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Namebenzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate
SMILESCC(C)(C)C(=O)CCOCCOCCNC(=O)C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H35NO6/c1-22(2,3)19(25)11-13-28-15-16-29-14-12-24-20(26)23(4,5)21(27)30-17-18-9-7-6-8-10-18/h6-10H,11-17H2,1-5H3,(H,24,26)
InChIKeyCIJJYHIPAANPBG-UHFFFAOYSA-N
XLogP2.91
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
CID 134573796
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[17-oxo-2-(15-oxo-15-phenylmethoxypentadecyl)-17-phenylmethoxy-2-phenylmethoxycarbonylheptadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 165116481
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid
CID 177101859
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate
CID 169158651
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[16-bis(phenylmethoxy)phosphoryl-2-[14-bis(phenylmethoxy)phosphoryltetradecyl]-2-phenylmethoxycarbonylhexadecanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 165116619
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
benzyl N-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl]carbamate
CID 178184257
benzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate
CID 10265564
1-amino-2,2-dimethyl-5-phenylmethoxypentan-3-one
CID 130537598

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate?
The IUPAC name of benzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate (CID 166907155) is benzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate.
What is the SMILES notation for benzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate?
The canonical SMILES for benzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate is CC(C)(C)C(=O)CCOCCOCCNC(=O)C(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate?
The InChIKey is CIJJYHIPAANPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO6/c1-22(2,3)19(25)11-13-28-15-16-29-14-12-24-20(26)23(4,5)21(27)30-17-18-9-7-6-8-10-18/h6-10H,11-17H2,1-5H3,(H,24,26).
What are the key properties of benzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate?
benzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate has a molecular weight of 421.53 g/mol, XLogP of 2.91, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate is sourced from PubChem (CID 166907155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).