methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate

C14H20ClNO4 — CID 79629813

IUPACmethyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C14H20ClNO4/c1-14(2,13(17)20-5)8-16-10-6-9(15)11(18-3)7-12(10)19-4/h6-7,16H,8H2,1-5H3
InChIKeyVICOQTUMGLRAHL-UHFFFAOYSA-N
MW301.77 g/mol
LogP2.97
Rot. Bonds6

About methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate

methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate (PubChem CID 79629813) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate
PubChem CID79629813
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Namemethyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C14H20ClNO4/c1-14(2,13(17)20-5)8-16-10-6-9(15)11(18-3)7-12(10)19-4/h6-7,16H,8H2,1-5H3
InChIKeyVICOQTUMGLRAHL-UHFFFAOYSA-N
XLogP2.97
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.97
H-Bond Donors ≤ 51
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 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643699
3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol
CID 81413769
2-(5-chloro-2,4-dimethoxyanilino)acetamide
CID 28576076
ethyl 2-(5-chloro-2,4-dimethoxyanilino)acetate
CID 28576135
3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid
CID 79628845
methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate
CID 43377856
methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate
CID 79624436
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate
CID 43538463
methyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate
CID 79623625
methyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate
CID 79623311
3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropan-1-ol
CID 113343821
tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate
CID 103821609

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate (CID 79629813) is methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNc1cc(Cl)c(OC)cc1OC.
What is the InChIKey of methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate?
The InChIKey is VICOQTUMGLRAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4/c1-14(2,13(17)20-5)8-16-10-6-9(15)11(18-3)7-12(10)19-4/h6-7,16H,8H2,1-5H3.
What are the key properties of methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate?
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate has a molecular weight of 301.77 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate is sourced from PubChem (CID 79629813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).