2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide

C22H25N5O3 — CID 4840360

IUPAC2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C22H25N5O3/c1-26(16-22(29)25-19-4-2-3-17(13-19)14-23)15-21(28)24-18-5-7-20(8-6-18)27-9-11-30-12-10-27/h2-8,13H,9-12,15-16H2,1H3,(H,24,28)(H,25,29)
InChIKeyFHULEMCJMSXULM-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.90
Rot. Bonds7

About 2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide

2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 4840360) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID4840360
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C22H25N5O3/c1-26(16-22(29)25-19-4-2-3-17(13-19)14-23)15-21(28)24-18-5-7-20(8-6-18)27-9-11-30-12-10-27/h2-8,13H,9-12,15-16H2,1H3,(H,24,28)(H,25,29)
InChIKeyFHULEMCJMSXULM-UHFFFAOYSA-N
XLogP1.90
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 4840360) is 2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is FHULEMCJMSXULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-26(16-22(29)25-19-4-2-3-17(13-19)14-23)15-21(28)24-18-5-7-20(8-6-18)27-9-11-30-12-10-27/h2-8,13H,9-12,15-16H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 407.47 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 4840360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).