methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate

C14H21NO4 — CID 115123244

IUPACmethyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate
SMILESCOC(=O)CC(O)CNc1cc(C)c(OC)c(C)c1
InChIInChI=1S/C14H21NO4/c1-9-5-11(6-10(2)14(9)19-4)15-8-12(16)7-13(17)18-3/h5-6,12,15-16H,7-8H2,1-4H3
InChIKeyJIDSKCZMWCSIAB-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.65
Rot. Bonds6

About methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate

methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate (PubChem CID 115123244) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate
PubChem CID115123244
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate
SMILESCOC(=O)CC(O)CNc1cc(C)c(OC)c(C)c1
InChIInChI=1S/C14H21NO4/c1-9-5-11(6-10(2)14(9)19-4)15-8-12(16)7-13(17)18-3/h5-6,12,15-16H,7-8H2,1-4H3
InChIKeyJIDSKCZMWCSIAB-UHFFFAOYSA-N
XLogP1.65
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methoxy-3,5-dimethylanilino)acetate
CID 115232720
methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate
CID 115174171
2-amino-3-(4-methoxy-3,5-dimethylanilino)propan-1-ol
CID 115120343
methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate
CID 115123225
ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate
CID 107575620
methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate
CID 115123341
ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate
CID 103261940
2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile
CID 115254301
2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid
CID 115241061
methyl 4-[(4-bromothiophen-2-yl)amino]-3-hydroxybutanoate
CID 115123221
N'-(4-methoxy-3,5-dimethylphenyl)methanediamine
CID 115225476
2-(4-methoxy-3,5-dimethylanilino)acetaldehyde
CID 115222701

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate?
The IUPAC name of methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate (CID 115123244) is methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate.
What is the SMILES notation for methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate?
The canonical SMILES for methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate is COC(=O)CC(O)CNc1cc(C)c(OC)c(C)c1.
What is the InChIKey of methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate?
The InChIKey is JIDSKCZMWCSIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9-5-11(6-10(2)14(9)19-4)15-8-12(16)7-13(17)18-3/h5-6,12,15-16H,7-8H2,1-4H3.
What are the key properties of methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate?
methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate has a molecular weight of 267.32 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate is sourced from PubChem (CID 115123244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).