[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate

C21H24N2O5 — CID 7147989

IUPAC[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)CCCOc2cccc(C)c2)c1
InChIInChI=1S/C21H24N2O5/c1-15-6-3-9-19(12-15)27-11-5-10-21(26)28-14-20(25)23-18-8-4-7-17(13-18)22-16(2)24/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyLNNALISJQFROLJ-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.29
Rot. Bonds9

About [2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate

[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate (PubChem CID 7147989) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
PubChem CID7147989
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)CCCOc2cccc(C)c2)c1
InChIInChI=1S/C21H24N2O5/c1-15-6-3-9-19(12-15)27-11-5-10-21(26)28-14-20(25)23-18-8-4-7-17(13-18)22-16(2)24/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyLNNALISJQFROLJ-UHFFFAOYSA-N
XLogP3.29
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167454
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
[2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167500
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148015
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 8947436
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139425
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148116
[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 2588862
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306733
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147965
4-(3-methylphenoxy)-N-phenylbutanamide
CID 19173641
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate (CID 7147989) is [2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate is CC(=O)Nc1cccc(NC(=O)COC(=O)CCCOc2cccc(C)c2)c1.
What is the InChIKey of [2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The InChIKey is LNNALISJQFROLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-15-6-3-9-19(12-15)27-11-5-10-21(26)28-14-20(25)23-18-8-4-7-17(13-18)22-16(2)24/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of [2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate has a molecular weight of 384.43 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate is sourced from PubChem (CID 7147989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).