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

C13H18ClNO4 — CID 43538463

IUPACmethyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CNc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C13H18ClNO4/c1-8(13(16)19-4)7-15-10-5-9(14)11(17-2)6-12(10)18-3/h5-6,8,15H,7H2,1-4H3
InChIKeyFBVMFSBUVBUDPM-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.58
Rot. Bonds6

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

methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate (PubChem CID 43538463) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate
PubChem CID43538463
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Namemethyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CNc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C13H18ClNO4/c1-8(13(16)19-4)7-15-10-5-9(14)11(17-2)6-12(10)18-3/h5-6,8,15H,7H2,1-4H3
InChIKeyFBVMFSBUVBUDPM-UHFFFAOYSA-N
XLogP2.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.58
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

3-(4-chloro-2,5-dimethoxyanilino)-2-methylpropanamide
CID 43312033
3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropan-1-ol
CID 113343821
methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate
CID 107621442
2-(5-chloro-2,4-dimethoxyanilino)acetamide
CID 28576076
methyl 3-(2-methoxyanilino)-2-methylpropanoate
CID 43538383
5-chloro-2,4-dimethoxy-N-(2-methylpentyl)aniline
CID 43095051
ethyl 2-(5-chloro-2,4-dimethoxyanilino)acetate
CID 28576135
3-amino-N-(5-chloro-2,4-dimethoxyphenyl)butanamide
CID 60836807
methyl 3-(4-bromo-2-chloroanilino)-2-methylpropanoate
CID 43538645
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate
CID 79629813
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643699

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate?
The IUPAC name of methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate (CID 43538463) is methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate?
The canonical SMILES for methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate is COC(=O)C(C)CNc1cc(Cl)c(OC)cc1OC.
What is the InChIKey of methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate?
The InChIKey is FBVMFSBUVBUDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-8(13(16)19-4)7-15-10-5-9(14)11(17-2)6-12(10)18-3/h5-6,8,15H,7H2,1-4H3.
What are the key properties of methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate?
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-methylpropanoate has a molecular weight of 287.74 g/mol, XLogP of 2.58, 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-methylpropanoate is sourced from PubChem (CID 43538463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).