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

C21H23N3O5 — CID 2371360

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H23N3O5/c1-15(25)22-17-4-2-16(3-5-17)21(27)29-14-20(26)23-18-6-8-19(9-7-18)24-10-12-28-13-11-24/h2-9H,10-14H2,1H3,(H,22,25)(H,23,26)
InChIKeyZRUSHSJCBMWWLH-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.28
Rot. Bonds6

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

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate (PubChem CID 2371360) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate
PubChem CID2371360
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H23N3O5/c1-15(25)22-17-4-2-16(3-5-17)21(27)29-14-20(26)23-18-6-8-19(9-7-18)24-10-12-28-13-11-24/h2-9H,10-14H2,1H3,(H,22,25)(H,23,26)
InChIKeyZRUSHSJCBMWWLH-UHFFFAOYSA-N
XLogP2.28
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate (CID 2371360) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate?
The InChIKey is ZRUSHSJCBMWWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-15(25)22-17-4-2-16(3-5-17)21(27)29-14-20(26)23-18-6-8-19(9-7-18)24-10-12-28-13-11-24/h2-9H,10-14H2,1H3,(H,22,25)(H,23,26).
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate has a molecular weight of 397.43 g/mol, XLogP of 2.28, 6 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-acetamidobenzoate is sourced from PubChem (CID 2371360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).