tert-butyl N-[2-(3,4-diethoxyphenyl)-2-hydroxyiminoethyl]carbamate

C17H26N2O5 — CID 131632770

IUPACtert-butyl N-[2-(3,4-diethoxyphenyl)-2-hydroxyiminoethyl]carbamate
SMILESCCOc1ccc(C(CNC(=O)OC(C)(C)C)=NO)cc1OCC
InChIInChI=1S/C17H26N2O5/c1-6-22-14-9-8-12(10-15(14)23-7-2)13(19-21)11-18-16(20)24-17(3,4)5/h8-10,21H,6-7,11H2,1-5H3,(H,18,20)
InChIKeyJEEUEZGTGGKABL-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.19
Rot. Bonds7

About tert-butyl N-[2-(3,4-diethoxyphenyl)-2-hydroxyiminoethyl]carbamate

tert-butyl N-[2-(3,4-diethoxyphenyl)-2-hydroxyiminoethyl]carbamate (PubChem CID 131632770) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-diethoxyphenyl)-2-hydroxyiminoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-diethoxyphenyl)-2-hydroxyiminoethyl]carbamate
PubChem CID131632770
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Nametert-butyl N-[2-(3,4-diethoxyphenyl)-2-hydroxyiminoethyl]carbamate
SMILESCCOc1ccc(C(CNC(=O)OC(C)(C)C)=NO)cc1OCC
InChIInChI=1S/C17H26N2O5/c1-6-22-14-9-8-12(10-15(14)23-7-2)13(19-21)11-18-16(20)24-17(3,4)5/h8-10,21H,6-7,11H2,1-5H3,(H,18,20)
InChIKeyJEEUEZGTGGKABL-UHFFFAOYSA-N
XLogP3.19
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyiminoethyl]carbamate
CID 53397851
tert-butyl N-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]carbamate
CID 9074564
2-[2-(carboxymethoxy)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetic acid
CID 67246765
tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]carbamate
CID 16740549
tert-butyl N-[2-(4-ethoxy-3-methoxyanilino)ethyl]carbamate
CID 103717280
tert-butyl N-[2-[3-[[2-(2-ethoxyphenoxy)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917139
1-(3,4-diethoxyphenyl)-2,2-dimethylpropan-1-one
CID 43337638
tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate
CID 108917111
tert-butyl N-[2-[3-[[2-(2-ethoxyphenoxy)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918727
bis(3,4-diethoxyphenyl)methanone
CID 135325793
tert-butyl N-[2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111298494
1-(3,4-diethoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 116566524

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-diethoxyphenyl)-2-hydroxyiminoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,4-diethoxyphenyl)-2-hydroxyiminoethyl]carbamate (CID 131632770) is tert-butyl N-[2-(3,4-diethoxyphenyl)-2-hydroxyiminoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-diethoxyphenyl)-2-hydroxyiminoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-diethoxyphenyl)-2-hydroxyiminoethyl]carbamate is CCOc1ccc(C(CNC(=O)OC(C)(C)C)=NO)cc1OCC.
What is the InChIKey of tert-butyl N-[2-(3,4-diethoxyphenyl)-2-hydroxyiminoethyl]carbamate?
The InChIKey is JEEUEZGTGGKABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-6-22-14-9-8-12(10-15(14)23-7-2)13(19-21)11-18-16(20)24-17(3,4)5/h8-10,21H,6-7,11H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[2-(3,4-diethoxyphenyl)-2-hydroxyiminoethyl]carbamate?
tert-butyl N-[2-(3,4-diethoxyphenyl)-2-hydroxyiminoethyl]carbamate has a molecular weight of 338.40 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-diethoxyphenyl)-2-hydroxyiminoethyl]carbamate is sourced from PubChem (CID 131632770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).