methyl 4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate

C16H25NO4 — CID 82350072

IUPACmethyl 4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate
SMILESCCOc1cc(C)c(C(O)C(CC(=O)OC)NC)cc1C
InChIInChI=1S/C16H25NO4/c1-6-21-14-8-10(2)12(7-11(14)3)16(19)13(17-4)9-15(18)20-5/h7-8,13,16-17,19H,6,9H2,1-5H3
InChIKeyHRTQFVSZOORMTA-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.89
Rot. Bonds7

About methyl 4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate

methyl 4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate (PubChem CID 82350072) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate
PubChem CID82350072
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl 4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate
SMILESCCOc1cc(C)c(C(O)C(CC(=O)OC)NC)cc1C
InChIInChI=1S/C16H25NO4/c1-6-21-14-8-10(2)12(7-11(14)3)16(19)13(17-4)9-15(18)20-5/h7-8,13,16-17,19H,6,9H2,1-5H3
InChIKeyHRTQFVSZOORMTA-UHFFFAOYSA-N
XLogP1.89
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate
CID 82349770
methyl 3-amino-4-(4-ethoxy-2,5-dimethylphenyl)butanoate
CID 82351673
1-(4-ethoxy-2,5-dimethylphenyl)-2-(ethylamino)propan-1-ol
CID 112512601
methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552629
ethyl 2,3-dihydroxy-3-(4-methoxy-2,5-dimethylphenyl)propanoate
CID 171866438
1-(4-ethoxy-2,5-dimethylphenyl)ethane-1,2-diol
CID 82284052
2-[1-(4-ethoxy-2,5-dimethylphenyl)ethoxy]acetic acid
CID 112514673
methyl 3-(2,5-dimethoxy-4-methylphenyl)-3-(methylamino)propanoate
CID 116955433
2-(4-ethoxy-2,5-dimethylphenyl)-2-methoxy-N-methylethanamine
CID 112512308
methyl 3-(butan-2-ylamino)-4-(2,4-dimethylphenyl)-4-hydroxybutanoate
CID 82349758
methyl 3-(butylamino)-4-(2,5-dimethylphenyl)-4-hydroxybutanoate
CID 82349613
4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxybutanamide
CID 112510492

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate?
The IUPAC name of methyl 4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate (CID 82350072) is methyl 4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate.
What is the SMILES notation for methyl 4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate?
The canonical SMILES for methyl 4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate is CCOc1cc(C)c(C(O)C(CC(=O)OC)NC)cc1C.
What is the InChIKey of methyl 4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate?
The InChIKey is HRTQFVSZOORMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-21-14-8-10(2)12(7-11(14)3)16(19)13(17-4)9-15(18)20-5/h7-8,13,16-17,19H,6,9H2,1-5H3.
What are the key properties of methyl 4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate?
methyl 4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate has a molecular weight of 295.38 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate is sourced from PubChem (CID 82350072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).