4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide

C32H35N3O5 — CID 163941886

IUPAC4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide
SMILESCC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C32H35N3O5/c1-23-28(9-6-10-31(23)26-7-4-3-5-8-26)22-39-30-16-13-27(20-33-17-18-34-24(2)36)32(19-30)40-21-25-11-14-29(15-12-25)35(37)38/h3-16,19,33,35,37H,17-18,20-22H2,1-2H3,(H,34,36)
InChIKeyRRSBZOLZOXLRNE-UHFFFAOYSA-N
MW541.65 g/mol
LogP4.45
Rot. Bonds13

About 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide

4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide (PubChem CID 163941886) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide
PubChem CID163941886
Molecular FormulaC32H35N3O5
Molecular Weight541.65 g/mol
Exact Mass541.26
IUPAC Name4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide
SMILESCC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C32H35N3O5/c1-23-28(9-6-10-31(23)26-7-4-3-5-8-26)22-39-30-16-13-27(20-33-17-18-34-24(2)36)32(19-30)40-21-25-11-14-29(15-12-25)35(37)38/h3-16,19,33,35,37H,17-18,20-22H2,1-2H3,(H,34,36)
InChIKeyRRSBZOLZOXLRNE-UHFFFAOYSA-N
XLogP4.45
TPSA107.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]phenyl]propanoic acid
CID 135369295
3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid
CID 118455333
methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate
CID 118434905
N-[2-[[2-[[3-fluoro-5-(trifluoromethoxy)phenyl]methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]acetamide
CID 118434860
N-[2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-2-[[(2S,3S)-5-oxo-4-azaspiro[2.4]heptan-2-yl]oxy]phenyl]methylamino]ethyl]acetamide
CID 144947421
N-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide
CID 160950180
N-[4-[2-[(4-fluoro-3-methoxyphenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide
CID 159681435
methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate
CID 175168684
1-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]ethyl]-3-[(2S)-1-hydroxy-1,3-bis(2-methylpropoxy)propan-2-yl]urea
CID 146240043
(3S)-3-hydroxy-4-[[2-[(3-isocyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butanoic acid
CID 123888369
4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one
CID 121460110
methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate
CID 139489829

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide (CID 163941886) is 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide is CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1ccc([NH+]([O-])O)cc1.
What is the InChIKey of 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide?
The InChIKey is RRSBZOLZOXLRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-23-28(9-6-10-31(23)26-7-4-3-5-8-26)22-39-30-16-13-27(20-33-17-18-34-24(2)36)32(19-30)40-21-25-11-14-29(15-12-25)35(37)38/h3-16,19,33,35,37H,17-18,20-22H2,1-2H3,(H,34,36).
What are the key properties of 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide?
4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide has a molecular weight of 541.65 g/mol, XLogP of 4.45, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163941886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).