[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate

C19H22N2O5 — CID 2504998

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C19H22N2O5/c1-21(2)14-7-5-13(6-8-14)20-18(22)12-26-19(23)16-10-9-15(24-3)11-17(16)25-4/h5-11H,12H2,1-4H3,(H,20,22)
InChIKeyLTLBTJCHXCHKJT-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.57
Rot. Bonds7

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate (PubChem CID 2504998) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate
PubChem CID2504998
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)c(OC)c1
InChIInChI=1S/C19H22N2O5/c1-21(2)14-7-5-13(6-8-14)20-18(22)12-26-19(23)16-10-9-15(24-3)11-17(16)25-4/h5-11H,12H2,1-4H3,(H,20,22)
InChIKeyLTLBTJCHXCHKJT-UHFFFAOYSA-N
XLogP2.57
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2-anilino-2-oxoethyl) 2,4-dimethoxybenzoate
CID 2409406
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 9203566
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503619
[2-(methylcarbamoylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2504725
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586962
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538978
[2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2522313
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,5-dimethoxybenzoate
CID 7586714
dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2505044
[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
[2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566522
[2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2503995

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate (CID 2504998) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)c(OC)c1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate?
The InChIKey is LTLBTJCHXCHKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-21(2)14-7-5-13(6-8-14)20-18(22)12-26-19(23)16-10-9-15(24-3)11-17(16)25-4/h5-11H,12H2,1-4H3,(H,20,22).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate has a molecular weight of 358.39 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 2504998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).