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

C21H25BrN4O3 — CID 4879333

IUPAC2-[[2-(3-bromoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C21H25BrN4O3/c1-25(15-21(28)24-18-4-2-3-16(22)13-18)14-20(27)23-17-5-7-19(8-6-17)26-9-11-29-12-10-26/h2-8,13H,9-12,14-15H2,1H3,(H,23,27)(H,24,28)
InChIKeyDWEXGISTJQVDKT-UHFFFAOYSA-N
MW461.36 g/mol
LogP2.79
Rot. Bonds7

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

2-[[2-(3-bromoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 4879333) has the molecular formula C21H25BrN4O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is 2-[[2-(3-bromoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(3-bromoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID4879333
Molecular FormulaC21H25BrN4O3
Molecular Weight461.36 g/mol
Exact Mass460.11
IUPAC Name2-[[2-(3-bromoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C21H25BrN4O3/c1-25(15-21(28)24-18-4-2-3-16(22)13-18)14-20(27)23-17-5-7-19(8-6-17)26-9-11-29-12-10-26/h2-8,13H,9-12,14-15H2,1H3,(H,23,27)(H,24,28)
InChIKeyDWEXGISTJQVDKT-UHFFFAOYSA-N
XLogP2.79
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[2-(3-bromoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 4879333) is 2-[[2-(3-bromoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(3-bromoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[2-(3-bromoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1cccc(Br)c1.
What is the InChIKey of 2-[[2-(3-bromoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is DWEXGISTJQVDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3/c1-25(15-21(28)24-18-4-2-3-16(22)13-18)14-20(27)23-17-5-7-19(8-6-17)26-9-11-29-12-10-26/h2-8,13H,9-12,14-15H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 2-[[2-(3-bromoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[[2-(3-bromoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 461.36 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 4879333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).