3-[2-[2-[2-[2-(2,1,3-benzoxadiazole-5-carbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C18H25N3O8 — CID 59257577

IUPAC3-[2-[2-[2-[2-(2,1,3-benzoxadiazole-5-carbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCNC(=O)c1ccc2nonc2c1
InChIInChI=1S/C18H25N3O8/c22-17(23)3-5-25-7-9-27-11-12-28-10-8-26-6-4-19-18(24)14-1-2-15-16(13-14)21-29-20-15/h1-2,13H,3-12H2,(H,19,24)(H,22,23)
InChIKeyOCLKCUVWVQYVQU-UHFFFAOYSA-N
MW411.41 g/mol
LogP0.49
Rot. Bonds16

About 3-[2-[2-[2-[2-(2,1,3-benzoxadiazole-5-carbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-(2,1,3-benzoxadiazole-5-carbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 59257577) has the molecular formula C18H25N3O8 and a molecular weight of 411.41 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-(2,1,3-benzoxadiazole-5-carbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-(2,1,3-benzoxadiazole-5-carbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID59257577
Molecular FormulaC18H25N3O8
Molecular Weight411.41 g/mol
Exact Mass411.16
IUPAC Name3-[2-[2-[2-[2-(2,1,3-benzoxadiazole-5-carbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCOCCOCCNC(=O)c1ccc2nonc2c1
InChIInChI=1S/C18H25N3O8/c22-17(23)3-5-25-7-9-27-11-12-28-10-8-26-6-4-19-18(24)14-1-2-15-16(13-14)21-29-20-15/h1-2,13H,3-12H2,(H,19,24)(H,22,23)
InChIKeyOCLKCUVWVQYVQU-UHFFFAOYSA-N
XLogP0.49
TPSA142.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-[2-[[2-[3-[3-[2-[2-[3-(2,1,3-benzoxadiazole-5-carbonylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 146447065
3-[2-[(3-methoxybenzoyl)amino]ethoxy]propanoic acid
CID 112739190
3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 118560108
3,4-dihydroxy-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]benzamide
CID 177473805
3-[2-[2-(carboxyamino)ethoxy]ethoxy]propanoic acid
CID 176555841
N-[2-(2-hydroxyethoxy)ethyl]-3H-benzimidazole-5-carboxamide;hydrochloride
CID 121379529
3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 157390794
N-[2-[2-(2-chloroethoxy)ethoxy]ethyl]benzamide
CID 126723293
3-[2-[(2,4-difluorobenzoyl)amino]ethoxy]propanoic acid
CID 112739168
3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide
CID 79466673
N-[2-[2-(methylamino)ethoxy]ethyl]benzamide
CID 166579726
N-[2-(2-hydroxyethoxy)ethyl]-3-methylbenzimidazole-5-carboxamide
CID 110469142

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-(2,1,3-benzoxadiazole-5-carbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-(2,1,3-benzoxadiazole-5-carbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 59257577) is 3-[2-[2-[2-[2-(2,1,3-benzoxadiazole-5-carbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-(2,1,3-benzoxadiazole-5-carbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-(2,1,3-benzoxadiazole-5-carbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCOCCNC(=O)c1ccc2nonc2c1.
What is the InChIKey of 3-[2-[2-[2-[2-(2,1,3-benzoxadiazole-5-carbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is OCLKCUVWVQYVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O8/c22-17(23)3-5-25-7-9-27-11-12-28-10-8-26-6-4-19-18(24)14-1-2-15-16(13-14)21-29-20-15/h1-2,13H,3-12H2,(H,19,24)(H,22,23).
What are the key properties of 3-[2-[2-[2-[2-(2,1,3-benzoxadiazole-5-carbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-(2,1,3-benzoxadiazole-5-carbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 411.41 g/mol, XLogP of 0.49, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-(2,1,3-benzoxadiazole-5-carbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 59257577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).