methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate

C14H20N2O4 — CID 119299848

IUPACmethyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)CCCN)c(C)c1
InChIInChI=1S/C14H20N2O4/c1-10-8-11(20-9-14(18)19-2)5-6-12(10)16-13(17)4-3-7-15/h5-6,8H,3-4,7,9,15H2,1-2H3,(H,16,17)
InChIKeyQMUXARFKIZVIFD-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.22
Rot. Bonds7

About methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate

methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate (PubChem CID 119299848) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate
PubChem CID119299848
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)CCCN)c(C)c1
InChIInChI=1S/C14H20N2O4/c1-10-8-11(20-9-14(18)19-2)5-6-12(10)16-13(17)4-3-7-15/h5-6,8H,3-4,7,9,15H2,1-2H3,(H,16,17)
InChIKeyQMUXARFKIZVIFD-UHFFFAOYSA-N
XLogP1.22
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(4-butoxy-2-methylphenyl)propanamide
CID 39353448
methyl 2-[4-[3-(2-chlorophenyl)propanoylamino]-3-methylphenoxy]acetate
CID 55916365
6-amino-N-(2-methyl-4-propan-2-yloxyphenyl)hexanamide
CID 60926923
N,N'-bis(4-methoxy-2-methylphenyl)decanediamide
CID 10836848
methyl 2-[4-[(1-aminocyclopropanecarbonyl)amino]-3-methylphenoxy]acetate
CID 119742503
methyl 2-[4-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-methylphenoxy]acetate
CID 55916355
3-amino-N-[2-methyl-4-(2-methylpropoxy)phenyl]propanamide
CID 39353469
2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
CID 119231512
2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
CID 120687330
methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate
CID 55916233
methyl 2-[3-methyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]phenoxy]acetate
CID 55979185
methyl 2-[3-methyl-4-[[2-(4-methylanilino)-2-oxoethyl]amino]phenoxy]acetate
CID 60538938

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate (CID 119299848) is methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate is COC(=O)COc1ccc(NC(=O)CCCN)c(C)c1.
What is the InChIKey of methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate?
The InChIKey is QMUXARFKIZVIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10-8-11(20-9-14(18)19-2)5-6-12(10)16-13(17)4-3-7-15/h5-6,8H,3-4,7,9,15H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate?
methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate has a molecular weight of 280.32 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate is sourced from PubChem (CID 119299848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).