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

C15H20ClNO4 — CID 60714425

IUPACmethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C15H20ClNO4/c1-11-9-12(6-7-13(11)16)21-10-14(18)17(2)8-4-5-15(19)20-3/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyKWJNWNSJIXZHOZ-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.44
Rot. Bonds7

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

methyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]butanoate (PubChem CID 60714425) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is methyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]butanoate
PubChem CID60714425
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Namemethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C15H20ClNO4/c1-11-9-12(6-7-13(11)16)21-10-14(18)17(2)8-4-5-15(19)20-3/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyKWJNWNSJIXZHOZ-UHFFFAOYSA-N
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate
CID 61032339
2-(4-chloro-3-methylphenoxy)-N-(5-hydroxypentyl)-N-methylacetamide
CID 107202418
methyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate
CID 134033355
methyl 4-[(4-chloro-3-methylbenzoyl)-methylamino]butanoate
CID 112699203
3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid
CID 119362528
methyl 4-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]butanoate
CID 60714443
2-(4-chloro-3-methylphenoxy)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512799
methyl 3-[[2-(2-chloro-5-methylphenoxy)acetyl]-methylamino]propanoate
CID 61032213
[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
3-[[2-(4-methoxy-3-methylphenoxy)acetyl]-methylamino]propanoic acid
CID 119362855
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]butanoate (CID 60714425) is methyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]butanoate is COC(=O)CCCN(C)C(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of methyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]butanoate?
The InChIKey is KWJNWNSJIXZHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-11-9-12(6-7-13(11)16)21-10-14(18)17(2)8-4-5-15(19)20-3/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of methyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]butanoate?
methyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]butanoate has a molecular weight of 313.78 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]butanoate is sourced from PubChem (CID 60714425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).