[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate

C21H25NO5 — CID 7148116

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)CCCOc1cccc(C)c1
InChIInChI=1S/C21H25NO5/c1-15-6-4-7-17(12-15)26-11-5-8-21(24)27-14-20(23)22-18-13-16(2)9-10-19(18)25-3/h4,6-7,9-10,12-13H,5,8,11,14H2,1-3H3,(H,22,23)
InChIKeyOMCOBYFUUWYLLJ-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.65
Rot. Bonds9

About [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate (PubChem CID 7148116) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
PubChem CID7148116
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCOc1ccc(C)cc1NC(=O)COC(=O)CCCOc1cccc(C)c1
InChIInChI=1S/C21H25NO5/c1-15-6-4-7-17(12-15)26-11-5-8-21(24)27-14-20(23)22-18-13-16(2)9-10-19(18)25-3/h4,6-7,9-10,12-13H,5,8,11,14H2,1-3H3,(H,22,23)
InChIKeyOMCOBYFUUWYLLJ-UHFFFAOYSA-N
XLogP3.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 2600352
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147965
N-(2-methoxyphenyl)-4-(3-methylphenoxy)butanamide
CID 19173646
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306738
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306733
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853551
[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167454
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139426
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147988
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate
CID 7148006
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate (CID 7148116) is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate is COc1ccc(C)cc1NC(=O)COC(=O)CCCOc1cccc(C)c1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The InChIKey is OMCOBYFUUWYLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-15-6-4-7-17(12-15)26-11-5-8-21(24)27-14-20(23)22-18-13-16(2)9-10-19(18)25-3/h4,6-7,9-10,12-13H,5,8,11,14H2,1-3H3,(H,22,23).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate has a molecular weight of 371.43 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate is sourced from PubChem (CID 7148116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).