[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate

C19H20BrNO4 — CID 7212127

IUPAC[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
SMILESCc1cccc(NC(=O)COC(=O)CCCOc2cccc(Br)c2)c1
InChIInChI=1S/C19H20BrNO4/c1-14-5-2-7-16(11-14)21-18(22)13-25-19(23)9-4-10-24-17-8-3-6-15(20)12-17/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,21,22)
InChIKeyWPHRYKYGOYKAEE-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.10
Rot. Bonds8

About [2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate

[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate (PubChem CID 7212127) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
PubChem CID7212127
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
SMILESCc1cccc(NC(=O)COC(=O)CCCOc2cccc(Br)c2)c1
InChIInChI=1S/C19H20BrNO4/c1-14-5-2-7-16(11-14)21-18(22)13-25-19(23)9-4-10-24-17-8-3-6-15(20)12-17/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,21,22)
InChIKeyWPHRYKYGOYKAEE-UHFFFAOYSA-N
XLogP4.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167454
[2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167500
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7951883
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148015
[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 2588862
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 8947436
[2-(3-bromoanilino)-2-oxoethyl] butanoate
CID 2352053
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139425
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
(2-anilino-2-oxoethyl) 4-(4-methylphenoxy)butanoate
CID 7147829
[2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212135

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate (CID 7212127) is [2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate is Cc1cccc(NC(=O)COC(=O)CCCOc2cccc(Br)c2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
The InChIKey is WPHRYKYGOYKAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-14-5-2-7-16(11-14)21-18(22)13-25-19(23)9-4-10-24-17-8-3-6-15(20)12-17/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,21,22).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate?
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate has a molecular weight of 406.28 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate is sourced from PubChem (CID 7212127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).