3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide

C16H26N2O6 — CID 123725864

IUPAC3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide
SMILESCC(=O)CCOCCOCCNC(=O)CCn1c(O)cc(C)c1O
InChIInChI=1S/C16H26N2O6/c1-12-11-15(21)18(16(12)22)6-3-14(20)17-5-8-24-10-9-23-7-4-13(2)19/h11,21-22H,3-10H2,1-2H3,(H,17,20)
InChIKeyBWNDUYWXGXUBIQ-UHFFFAOYSA-N
MW342.39 g/mol
LogP0.73
Rot. Bonds12

About 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide

3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide (PubChem CID 123725864) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide
PubChem CID123725864
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide
SMILESCC(=O)CCOCCOCCNC(=O)CCn1c(O)cc(C)c1O
InChIInChI=1S/C16H26N2O6/c1-12-11-15(21)18(16(12)22)6-3-14(20)17-5-8-24-10-9-23-7-4-13(2)19/h11,21-22H,3-10H2,1-2H3,(H,17,20)
InChIKeyBWNDUYWXGXUBIQ-UHFFFAOYSA-N
XLogP0.73
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,5-dihydroxypyrrol-1-yl)ethylperoxymethyl]-N-[(2R)-4-methylpentan-2-yl]oxirane-2-carboxamide
CID 53885136
N'-[(2,5-dihydroxy-1-methylpyrrol-3-yl)methyl]-N,N-bis(2-hydroxyethyl)-2-methylbutanediamide
CID 54131664
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-propylpropanamide
CID 90740310
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-(6-oxoheptyl)propanamide
CID 90809410
N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide
CID 90823851
1-[2-[2-(2,5-Dihydroxy-3-methylpyrrol-1-yl)ethoxy]ethoxy]propan-2-one
CID 90859132
3-(2,5-dihydroxypyrrol-1-yl)-N-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 90891251
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[[2-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethyl]propanamide
CID 90947988
N-[2-[2-[2-[[2-amino-2-(3-methoxy-3-methylbutoxy)propanoyl]amino]ethoxy]ethoxy]ethyl]-4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanamide
CID 90963090
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]ethyl]propanamide
CID 91000341
2-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N'-(2-hydroxyethyl)-N-methylbutanediamide
CID 91082899
4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-methylbutanamide
CID 91091349

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide?
The IUPAC name of 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide (CID 123725864) is 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide.
What is the SMILES notation for 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide?
The canonical SMILES for 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide is CC(=O)CCOCCOCCNC(=O)CCn1c(O)cc(C)c1O.
What is the InChIKey of 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide?
The InChIKey is BWNDUYWXGXUBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O6/c1-12-11-15(21)18(16(12)22)6-3-14(20)17-5-8-24-10-9-23-7-4-13(2)19/h11,21-22H,3-10H2,1-2H3,(H,17,20).
What are the key properties of 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide?
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide has a molecular weight of 342.39 g/mol, XLogP of 0.73, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide is sourced from PubChem (CID 123725864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).