2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide

C21H27BrN2O3 — CID 7027057

IUPAC2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
SMILESCCCNCc1cc(OC)c(OCC(=O)NCCc2ccccc2)cc1Br
InChIInChI=1S/C21H27BrN2O3/c1-3-10-23-14-17-12-19(26-2)20(13-18(17)22)27-15-21(25)24-11-9-16-7-5-4-6-8-16/h4-8,12-13,23H,3,9-11,14-15H2,1-2H3,(H,24,25)
InChIKeyJSYGLVYJSUOLGW-UHFFFAOYSA-N
MW435.36 g/mol
LogP3.69
Rot. Bonds11

About 2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide

2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide (PubChem CID 7027057) has the molecular formula C21H27BrN2O3 and a molecular weight of 435.36 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
PubChem CID7027057
Molecular FormulaC21H27BrN2O3
Molecular Weight435.36 g/mol
Exact Mass434.12
IUPAC Name2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
SMILESCCCNCc1cc(OC)c(OCC(=O)NCCc2ccccc2)cc1Br
InChIInChI=1S/C21H27BrN2O3/c1-3-10-23-14-17-12-19(26-2)20(13-18(17)22)27-15-21(25)24-11-9-16-7-5-4-6-8-16/h4-8,12-13,23H,3,9-11,14-15H2,1-2H3,(H,24,25)
InChIKeyJSYGLVYJSUOLGW-UHFFFAOYSA-N
XLogP3.69
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
CID 7027059
2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide
CID 27100868
2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534557
2-(2-bromo-4-propylphenoxy)-N-(2-phenylethyl)acetamide
CID 19201978
2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168586301
2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 9211024
2-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 19621775
2-[2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538313
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 66534264
2-[4-(anilinomethyl)-5-bromo-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544717
2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]acetamide
CID 2240591
2-[5-bromo-4-(ethylaminomethyl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535177

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide (CID 7027057) is 2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide is CCCNCc1cc(OC)c(OCC(=O)NCCc2ccccc2)cc1Br.
What is the InChIKey of 2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide?
The InChIKey is JSYGLVYJSUOLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O3/c1-3-10-23-14-17-12-19(26-2)20(13-18(17)22)27-15-21(25)24-11-9-16-7-5-4-6-8-16/h4-8,12-13,23H,3,9-11,14-15H2,1-2H3,(H,24,25).
What are the key properties of 2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide?
2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide has a molecular weight of 435.36 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 7027057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).