2-[3-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]cyclobutyl]-N-(4-methoxyphenyl)acetamide

C21H21BrFN3O3 — CID 126592766

IUPAC2-[3-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]cyclobutyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2CC(C(=O)/C(N)=N/c3ccc(F)c(Br)c3)C2)cc1
InChIInChI=1S/C21H21BrFN3O3/c1-29-16-5-2-14(3-6-16)25-19(27)10-12-8-13(9-12)20(28)21(24)26-15-4-7-18(23)17(22)11-15/h2-7,11-13H,8-10H2,1H3,(H2,24,26)(H,25,27)
InChIKeyHDJLGFDNFNXDJT-UHFFFAOYSA-N
MW462.32 g/mol
LogP4.21
Rot. Bonds7

About 2-[3-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]cyclobutyl]-N-(4-methoxyphenyl)acetamide

2-[3-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]cyclobutyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 126592766) has the molecular formula C21H21BrFN3O3 and a molecular weight of 462.32 g/mol. Its IUPAC name is 2-[3-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]cyclobutyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]cyclobutyl]-N-(4-methoxyphenyl)acetamide
PubChem CID126592766
Molecular FormulaC21H21BrFN3O3
Molecular Weight462.32 g/mol
Exact Mass461.08
IUPAC Name2-[3-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]cyclobutyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CC2CC(C(=O)/C(N)=N/c3ccc(F)c(Br)c3)C2)cc1
InChIInChI=1S/C21H21BrFN3O3/c1-29-16-5-2-14(3-6-16)25-19(27)10-12-8-13(9-12)20(28)21(24)26-15-4-7-18(23)17(22)11-15/h2-7,11-13H,8-10H2,1H3,(H2,24,26)(H,25,27)
InChIKeyHDJLGFDNFNXDJT-UHFFFAOYSA-N
XLogP4.21
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-N-(4-methoxyphenyl)acetamide
CID 3008382
N-(4-chlorophenyl)-2-[4-(2,4-dimethoxyphenyl)cyclohexyl]acetamide
CID 121324026
[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylazepan-4-yl)ethanimidamide
CID 126592834
N-(3-bromo-4-fluorophenyl)-2-pyrrolidin-3-ylacetamide
CID 113452141
N-(3-bromo-4-fluorophenyl)-2-methoxyacetamide
CID 115661537
(3Z)-3-amino-3-hydroxyimino-N-(4-methoxyphenyl)propanamide
CID 16762435
N-(2-bromo-5-methoxyphenyl)-2-cyclobutylacetamide
CID 103707213
N-(2-bromo-5-methoxyphenyl)-2-cyclopentylacetamide
CID 62416412
2-(2-bromo-4-methoxyphenoxy)-N-(4-fluorophenyl)acetamide
CID 104704640
2-[[2-(3,4-difluoroanilino)-2-oxoethyl]-ethylamino]-N-(4-methoxyphenyl)acetamide
CID 2657158
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 122643140

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]cyclobutyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]cyclobutyl]-N-(4-methoxyphenyl)acetamide (CID 126592766) is 2-[3-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]cyclobutyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]cyclobutyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]cyclobutyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CC2CC(C(=O)/C(N)=N/c3ccc(F)c(Br)c3)C2)cc1.
What is the InChIKey of 2-[3-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]cyclobutyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is HDJLGFDNFNXDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN3O3/c1-29-16-5-2-14(3-6-16)25-19(27)10-12-8-13(9-12)20(28)21(24)26-15-4-7-18(23)17(22)11-15/h2-7,11-13H,8-10H2,1H3,(H2,24,26)(H,25,27).
What are the key properties of 2-[3-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]cyclobutyl]-N-(4-methoxyphenyl)acetamide?
2-[3-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]cyclobutyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 462.32 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]cyclobutyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126592766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).