4-(3-bromophenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide

C22H28BrNO4 — CID 55690199

IUPAC4-(3-bromophenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide
SMILESCCOCCOCc1cccc(CNC(=O)CCCOc2cccc(Br)c2)c1
InChIInChI=1S/C22H28BrNO4/c1-2-26-12-13-27-17-19-7-3-6-18(14-19)16-24-22(25)10-5-11-28-21-9-4-8-20(23)15-21/h3-4,6-9,14-15H,2,5,10-13,16-17H2,1H3,(H,24,25)
InChIKeyHHSQYDPYUGYMFX-UHFFFAOYSA-N
MW450.37 g/mol
LogP4.48
Rot. Bonds13

About 4-(3-bromophenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide

4-(3-bromophenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide (PubChem CID 55690199) has the molecular formula C22H28BrNO4 and a molecular weight of 450.37 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(3-bromophenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide
PubChem CID55690199
Molecular FormulaC22H28BrNO4
Molecular Weight450.37 g/mol
Exact Mass449.12
IUPAC Name4-(3-bromophenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide
SMILESCCOCCOCc1cccc(CNC(=O)CCCOc2cccc(Br)c2)c1
InChIInChI=1S/C22H28BrNO4/c1-2-26-12-13-27-17-19-7-3-6-18(14-19)16-24-22(25)10-5-11-28-21-9-4-8-20(23)15-21/h3-4,6-9,14-15H,2,5,10-13,16-17H2,1H3,(H,24,25)
InChIKeyHHSQYDPYUGYMFX-UHFFFAOYSA-N
XLogP4.48
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
CID 7959313
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylpent-2-enamide
CID 76868296
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-naphthalen-1-ylacetamide
CID 39590517
3-(3-bromophenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 55588021
[2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212135
4-(3-bromophenoxy)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide
CID 51132965
3-amino-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide;hydrochloride
CID 119723077
N-[(3-bromophenyl)methyl]-3-(3,4-dimethylphenoxy)propanamide
CID 52570793
3-(3-bromophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 51155626
N-[(3-ethoxyphenyl)methyl]-4-hydroxybutanamide
CID 79191557
4-(2,5-dimethylphenyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-oxobutanamide
CID 55689397

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-(3-bromophenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide (CID 55690199) is 4-(3-bromophenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(3-bromophenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(3-bromophenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide is CCOCCOCc1cccc(CNC(=O)CCCOc2cccc(Br)c2)c1.
What is the InChIKey of 4-(3-bromophenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide?
The InChIKey is HHSQYDPYUGYMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO4/c1-2-26-12-13-27-17-19-7-3-6-18(14-19)16-24-22(25)10-5-11-28-21-9-4-8-20(23)15-21/h3-4,6-9,14-15H,2,5,10-13,16-17H2,1H3,(H,24,25).
What are the key properties of 4-(3-bromophenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide?
4-(3-bromophenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide has a molecular weight of 450.37 g/mol, XLogP of 4.48, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 55690199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).