2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]-N-phenylacetamide

C20H25BrN2O3 — CID 2217340

IUPAC2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]-N-phenylacetamide
SMILESCCCNCc1cc(OCC)c(OCC(=O)Nc2ccccc2)cc1Br
InChIInChI=1S/C20H25BrN2O3/c1-3-10-22-13-15-11-18(25-4-2)19(12-17(15)21)26-14-20(24)23-16-8-6-5-7-9-16/h5-9,11-12,22H,3-4,10,13-14H2,1-2H3,(H,23,24)
InChIKeyBHFTZNIEJSFAKH-UHFFFAOYSA-N
MW421.34 g/mol
LogP4.36
Rot. Bonds10

About 2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]-N-phenylacetamide

2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]-N-phenylacetamide (PubChem CID 2217340) has the molecular formula C20H25BrN2O3 and a molecular weight of 421.34 g/mol. Its IUPAC name is 2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]-N-phenylacetamide
PubChem CID2217340
Molecular FormulaC20H25BrN2O3
Molecular Weight421.34 g/mol
Exact Mass420.10
IUPAC Name2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]-N-phenylacetamide
SMILESCCCNCc1cc(OCC)c(OCC(=O)Nc2ccccc2)cc1Br
InChIInChI=1S/C20H25BrN2O3/c1-3-10-22-13-15-11-18(25-4-2)19(12-17(15)21)26-14-20(24)23-16-8-6-5-7-9-16/h5-9,11-12,22H,3-4,10,13-14H2,1-2H3,(H,23,24)
InChIKeyBHFTZNIEJSFAKH-UHFFFAOYSA-N
XLogP4.36
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 54.36
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-{5-Bromo-4-[(butylamino)methyl]-2-methoxyphenoxy}acetamide
CID 1817942
2-{5-Bromo-2-ethoxy-4-[(propylamino)methyl]phenoxy}acetamide
CID 2240591
2-[5-bromo-2-methoxy-4-({[3-(4-morpholinyl)propyl]amino}methyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 2962608
2-{4-[2-(aminocarbonyl)carbohydrazonoyl]-5-bromo-2-methoxyphenoxy}-N-(2-methylphenyl)acetamide
CID 6874576
2-{5-bromo-4-[(hydroxyimino)methyl]-2-methoxyphenoxy}-N-(2-methylphenyl)acetamide
CID 9564787
2-[5-bromo-4-({[1-(hydroxymethyl)propyl]amino}methyl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 11841956
2-[2-bromo-4-({[4-(dimethylamino)phenyl]amino}methyl)-6-ethoxyphenoxy]-N-(tert-butyl)acetamide
CID 1017323
N-(4-Bromophenyl)veratrylamine
CID 766065
(3-Bromo-4-ethoxy-5-methoxybenzyl)[4-(4-morpholinyl)phenyl]amine
CID 979593
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-(4-morpholinyl)aniline
CID 979600
4-(4-acetyl-1-piperazinyl)-N-(3-bromo-4-ethoxy-5-methoxybenzyl)aniline
CID 979647
N-[4-(4-acetyl-1-piperazinyl)phenyl]-N-(3-bromo-5-ethoxy-4-methoxybenzyl)amine
CID 979651

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]-N-phenylacetamide (CID 2217340) is 2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]-N-phenylacetamide is CCCNCc1cc(OCC)c(OCC(=O)Nc2ccccc2)cc1Br.
What is the InChIKey of 2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]-N-phenylacetamide?
The InChIKey is BHFTZNIEJSFAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3/c1-3-10-22-13-15-11-18(25-4-2)19(12-17(15)21)26-14-20(24)23-16-8-6-5-7-9-16/h5-9,11-12,22H,3-4,10,13-14H2,1-2H3,(H,23,24).
What are the key properties of 2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]-N-phenylacetamide?
2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]-N-phenylacetamide has a molecular weight of 421.34 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]-N-phenylacetamide is sourced from PubChem (CID 2217340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).