methyl 2-[4-[(2-anilino-2-oxoethyl)amino]-3-methylphenoxy]acetate

C18H20N2O4 — CID 60538614

IUPACmethyl 2-[4-[(2-anilino-2-oxoethyl)amino]-3-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(NCC(=O)Nc2ccccc2)c(C)c1
InChIInChI=1S/C18H20N2O4/c1-13-10-15(24-12-18(22)23-2)8-9-16(13)19-11-17(21)20-14-6-4-3-5-7-14/h3-10,19H,11-12H2,1-2H3,(H,20,21)
InChIKeyXAHDBMMTOKRVNR-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.60
Rot. Bonds7

About methyl 2-[4-[(2-anilino-2-oxoethyl)amino]-3-methylphenoxy]acetate

methyl 2-[4-[(2-anilino-2-oxoethyl)amino]-3-methylphenoxy]acetate (PubChem CID 60538614) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 2-[4-[(2-anilino-2-oxoethyl)amino]-3-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-anilino-2-oxoethyl)amino]-3-methylphenoxy]acetate
PubChem CID60538614
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namemethyl 2-[4-[(2-anilino-2-oxoethyl)amino]-3-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(NCC(=O)Nc2ccccc2)c(C)c1
InChIInChI=1S/C18H20N2O4/c1-13-10-15(24-12-18(22)23-2)8-9-16(13)19-11-17(21)20-14-6-4-3-5-7-14/h3-10,19H,11-12H2,1-2H3,(H,20,21)
InChIKeyXAHDBMMTOKRVNR-UHFFFAOYSA-N
XLogP2.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
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 2-[3-methyl-4-[[2-(4-methylanilino)-2-oxoethyl]amino]phenoxy]acetate
CID 60538938
methyl 2-[4-[[2-(2-acetylanilino)-2-oxoethyl]amino]-3-methylphenoxy]acetate
CID 47064323
methyl 2-[3-methyl-4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenoxy]acetate
CID 60538721
2-anilino-N-(4-methoxy-2-methylphenyl)acetamide
CID 62871353
2-(4-methoxy-2-methylanilino)-N-(3-methylphenyl)acetamide
CID 62872071
methyl 2-[3-methyl-4-(pyridin-3-ylmethylamino)phenoxy]acetate
CID 126832263
N-(4-bromophenyl)-2-(4-methoxy-2-methylanilino)acetamide
CID 62871519
(2-anilino-2-oxoethyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 1409589
methyl 2-[3-[(2-phenylacetyl)amino]phenoxy]acetate
CID 891990
methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate
CID 119299848
methyl 2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylphenoxy]acetate;hydrochloride
CID 119299831
methyl 2-[4-[3-(2-chlorophenyl)propanoylamino]-3-methylphenoxy]acetate
CID 55916365

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-anilino-2-oxoethyl)amino]-3-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(2-anilino-2-oxoethyl)amino]-3-methylphenoxy]acetate (CID 60538614) is methyl 2-[4-[(2-anilino-2-oxoethyl)amino]-3-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(2-anilino-2-oxoethyl)amino]-3-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(2-anilino-2-oxoethyl)amino]-3-methylphenoxy]acetate is COC(=O)COc1ccc(NCC(=O)Nc2ccccc2)c(C)c1.
What is the InChIKey of methyl 2-[4-[(2-anilino-2-oxoethyl)amino]-3-methylphenoxy]acetate?
The InChIKey is XAHDBMMTOKRVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-13-10-15(24-12-18(22)23-2)8-9-16(13)19-11-17(21)20-14-6-4-3-5-7-14/h3-10,19H,11-12H2,1-2H3,(H,20,21).
What are the key properties of methyl 2-[4-[(2-anilino-2-oxoethyl)amino]-3-methylphenoxy]acetate?
methyl 2-[4-[(2-anilino-2-oxoethyl)amino]-3-methylphenoxy]acetate has a molecular weight of 328.37 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-anilino-2-oxoethyl)amino]-3-methylphenoxy]acetate is sourced from PubChem (CID 60538614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).