methyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate

C14H18ClNO4 — CID 61032339

IUPACmethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C14H18ClNO4/c1-10-8-11(4-5-12(10)15)20-9-13(17)16(2)7-6-14(18)19-3/h4-5,8H,6-7,9H2,1-3H3
InChIKeyXRJKFPKXQYEKLO-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.05
Rot. Bonds6

About methyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate

methyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate (PubChem CID 61032339) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is methyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate
PubChem CID61032339
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Namemethyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C14H18ClNO4/c1-10-8-11(4-5-12(10)15)20-9-13(17)16(2)7-6-14(18)19-3/h4-5,8H,6-7,9H2,1-3H3
InChIKeyXRJKFPKXQYEKLO-UHFFFAOYSA-N
XLogP2.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]butanoate
CID 60714425
methyl 3-[[2-(2-chloro-5-methylphenoxy)acetyl]-methylamino]propanoate
CID 61032213
2-(4-chloro-3-methylphenoxy)-N-(5-hydroxypentyl)-N-methylacetamide
CID 107202418
3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid
CID 119362528
methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate
CID 112699249
3-[[2-(4-methoxy-3-methylphenoxy)acetyl]-methylamino]propanoic acid
CID 119362855
methyl 3-[[2-(2,6-dimethylphenoxy)acetyl]-methylamino]propanoate
CID 61031441
2-(4-chloro-3-methylphenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512799
[2-(dimethylamino)-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9404344
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
methyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate
CID 61031824
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate?
The IUPAC name of methyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate (CID 61032339) is methyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate?
The canonical SMILES for methyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate is COC(=O)CCN(C)C(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of methyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate?
The InChIKey is XRJKFPKXQYEKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-10-8-11(4-5-12(10)15)20-9-13(17)16(2)7-6-14(18)19-3/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of methyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate?
methyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate has a molecular weight of 299.75 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate is sourced from PubChem (CID 61032339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).