[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate

C19H21N3O4 — CID 7781225

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C19H21N3O4/c20-15-3-1-14(2-4-15)19(24)26-13-18(23)21-16-5-7-17(8-6-16)22-9-11-25-12-10-22/h1-8H,9-13,20H2,(H,21,23)
InChIKeyTWQPGFLLAGFWKT-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.90
Rot. Bonds5

About [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate (PubChem CID 7781225) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate
PubChem CID7781225
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C19H21N3O4/c20-15-3-1-14(2-4-15)19(24)26-13-18(23)21-16-5-7-17(8-6-16)22-9-11-25-12-10-22/h1-8H,9-13,20H2,(H,21,23)
InChIKeyTWQPGFLLAGFWKT-UHFFFAOYSA-N
XLogP1.90
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969375
4-[[2-(4-aminobenzoyl)oxyacetyl]amino]benzoic acid
CID 23971573
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730099
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2631686
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2511135
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845504
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 18099034
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2417027
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 3921616
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564028
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-cyanobenzoate
CID 2334927

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate (CID 7781225) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate is Nc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate?
The InChIKey is TWQPGFLLAGFWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c20-15-3-1-14(2-4-15)19(24)26-13-18(23)21-16-5-7-17(8-6-16)22-9-11-25-12-10-22/h1-8H,9-13,20H2,(H,21,23).
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate has a molecular weight of 355.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-aminobenzoate is sourced from PubChem (CID 7781225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).