methyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate

C15H23NO5 — CID 104643707

IUPACmethyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate
SMILESCCOc1ccc(NCC(C)(O)C(=O)OC)cc1OCC
InChIInChI=1S/C15H23NO5/c1-5-20-12-8-7-11(9-13(12)21-6-2)16-10-15(3,18)14(17)19-4/h7-9,16,18H,5-6,10H2,1-4H3
InChIKeyBIAQZMTVSUGGBB-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.82
Rot. Bonds8

About methyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate

methyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate (PubChem CID 104643707) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate
PubChem CID104643707
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Namemethyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate
SMILESCCOc1ccc(NCC(C)(O)C(=O)OC)cc1OCC
InChIInChI=1S/C15H23NO5/c1-5-20-12-8-7-11(9-13(12)21-6-2)16-10-15(3,18)14(17)19-4/h7-9,16,18H,5-6,10H2,1-4H3
InChIKeyBIAQZMTVSUGGBB-UHFFFAOYSA-N
XLogP1.82
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104644996
N-tert-butyl-2-(3,4-diethoxyanilino)acetamide
CID 28576637
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
N'-tert-butyl-N-(3,4-diethoxyphenyl)oxamide
CID 108506834
methyl 3-(4-butylanilino)-2-hydroxy-2-methylpropanoate
CID 104643925
methyl 3-(3-acetamidoanilino)-2-hydroxy-2-methylpropanoate
CID 113436467
4-(3,4-diethoxyanilino)-N-methylbutanamide
CID 63890112
2-(3,4-diethoxyanilino)-N-ethyl-N-methylacetamide
CID 43309603
N-butyl-2-(3,4-diethoxyanilino)acetamide
CID 60672654
methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate
CID 104643892
N'-(3,4-diethoxyphenyl)propane-1,3-diamine
CID 62505868
tert-butyl N-[2-(4-ethoxy-3-methoxyanilino)ethyl]carbamate
CID 103717280

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate (CID 104643707) is methyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate is CCOc1ccc(NCC(C)(O)C(=O)OC)cc1OCC.
What is the InChIKey of methyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate?
The InChIKey is BIAQZMTVSUGGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-5-20-12-8-7-11(9-13(12)21-6-2)16-10-15(3,18)14(17)19-4/h7-9,16,18H,5-6,10H2,1-4H3.
What are the key properties of methyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate?
methyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate has a molecular weight of 297.35 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 104643707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).