[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate

C22H20N2O4 — CID 7781322

IUPAC[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate
SMILESCc1ccc(Oc2ccc(NC(=O)COC(=O)c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C22H20N2O4/c1-15-2-10-19(11-3-15)28-20-12-8-18(9-13-20)24-21(25)14-27-22(26)16-4-6-17(23)7-5-16/h2-13H,14,23H2,1H3,(H,24,25)
InChIKeyKBSVTXZXRZLVSH-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.17
Rot. Bonds6

About [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate

[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate (PubChem CID 7781322) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate
PubChem CID7781322
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate
SMILESCc1ccc(Oc2ccc(NC(=O)COC(=O)c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C22H20N2O4/c1-15-2-10-19(11-3-15)28-20-12-8-18(9-13-20)24-21(25)14-27-22(26)16-4-6-17(23)7-5-16/h2-13H,14,23H2,1H3,(H,24,25)
InChIKeyKBSVTXZXRZLVSH-UHFFFAOYSA-N
XLogP4.17
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017801
4-[[2-(4-aminobenzoyl)oxyacetyl]amino]benzoic acid
CID 23971573
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677351
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] pyridine-3-carboxylate
CID 9414010
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-phenoxybenzoate
CID 7859725
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(carbamoylamino)benzoate
CID 2527993
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-hydroxybenzoate
CID 2387838
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate
CID 23859785

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate?
The IUPAC name of [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate (CID 7781322) is [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate.
What is the SMILES notation for [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate?
The canonical SMILES for [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate is Cc1ccc(Oc2ccc(NC(=O)COC(=O)c3ccc(N)cc3)cc2)cc1.
What is the InChIKey of [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate?
The InChIKey is KBSVTXZXRZLVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-15-2-10-19(11-3-15)28-20-12-8-18(9-13-20)24-21(25)14-27-22(26)16-4-6-17(23)7-5-16/h2-13H,14,23H2,1H3,(H,24,25).
What are the key properties of [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate?
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate has a molecular weight of 376.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate is sourced from PubChem (CID 7781322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).