3-[3-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]propoxy]propanoyl iodide

C19H21IN2O5 — CID 157473862

IUPAC3-[3-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]propoxy]propanoyl iodide
SMILESO=C(I)CCOCCCNC(=O)CCc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C19H21IN2O5/c20-16(23)10-13-27-12-1-11-21-17(24)7-4-14-2-5-15(6-3-14)22-18(25)8-9-19(22)26/h2-3,5-6,8-9H,1,4,7,10-13H2,(H,21,24)
InChIKeyBVIUDPUWKXHILR-UHFFFAOYSA-N
MW484.29 g/mol
LogP1.92
Rot. Bonds11

About 3-[3-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]propoxy]propanoyl iodide

3-[3-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]propoxy]propanoyl iodide (PubChem CID 157473862) has the molecular formula C19H21IN2O5 and a molecular weight of 484.29 g/mol. Its IUPAC name is 3-[3-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]propoxy]propanoyl iodide.

Molecular Properties

Compound Name3-[3-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]propoxy]propanoyl iodide
PubChem CID157473862
Molecular FormulaC19H21IN2O5
Molecular Weight484.29 g/mol
Exact Mass484.05
IUPAC Name3-[3-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]propoxy]propanoyl iodide
SMILESO=C(I)CCOCCCNC(=O)CCc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C19H21IN2O5/c20-16(23)10-13-27-12-1-11-21-17(24)7-4-14-2-5-15(6-3-14)22-18(25)8-9-19(22)26/h2-3,5-6,8-9H,1,4,7,10-13H2,(H,21,24)
InChIKeyBVIUDPUWKXHILR-UHFFFAOYSA-N
XLogP1.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxypropyl)-3-(4-ethylphenyl)propanamide
CID 78794718
3-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propyl]propanamide
CID 170280660
N-[2-[2-[2-[3-(4-aminophenyl)propoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 138578170
N-(2-aminoethyl)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide
CID 155262994
3-(2,5-dioxopyrrol-1-yl)-N-[3-(2-methoxyethoxy)propyl]propanamide;methane
CID 172871711
N-(3-ethoxypropyl)-3-(4-imidazo[4,5-b]pyridin-3-ylphenyl)propanamide
CID 20916229
3-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)propanamide
CID 110464572
N-[2-(3-methoxypropylamino)-2-oxoethyl]-3-phenylpropanamide
CID 112991215
N-[2-[2-[5-[4-(2,5-dioxopyrrol-1-yl)phenyl]-4-oxopentoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 164967965
3-(4-methoxyphenyl)-N-[8-[3-(4-methoxyphenyl)propanoylamino]octyl]propanamide
CID 4661025
3-(2,5-dioxocyclopent-3-en-1-yl)-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]propanamide
CID 129133191
N-[2-(2-butoxyethoxy)ethyl]-3-(4-propan-2-yloxyphenyl)propanamide
CID 134270850

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]propoxy]propanoyl iodide?
The IUPAC name of 3-[3-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]propoxy]propanoyl iodide (CID 157473862) is 3-[3-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]propoxy]propanoyl iodide.
What is the SMILES notation for 3-[3-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]propoxy]propanoyl iodide?
The canonical SMILES for 3-[3-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]propoxy]propanoyl iodide is O=C(I)CCOCCCNC(=O)CCc1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of 3-[3-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]propoxy]propanoyl iodide?
The InChIKey is BVIUDPUWKXHILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2O5/c20-16(23)10-13-27-12-1-11-21-17(24)7-4-14-2-5-15(6-3-14)22-18(25)8-9-19(22)26/h2-3,5-6,8-9H,1,4,7,10-13H2,(H,21,24).
What are the key properties of 3-[3-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]propoxy]propanoyl iodide?
3-[3-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]propoxy]propanoyl iodide has a molecular weight of 484.29 g/mol, XLogP of 1.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]propoxy]propanoyl iodide is sourced from PubChem (CID 157473862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).