N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide

C16H18N2O4 — CID 110581319

IUPACN-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide
SMILESCCCCN1C(=O)C(O)=C(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C16H18N2O4/c1-3-4-9-18-15(21)13(14(20)16(18)22)11-5-7-12(8-6-11)17-10(2)19/h5-8,20H,3-4,9H2,1-2H3,(H,17,19)
InChIKeyTYHIWYSYIUZTET-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.08
Rot. Bonds5

About N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide

N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide (PubChem CID 110581319) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide
PubChem CID110581319
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC NameN-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide
SMILESCCCCN1C(=O)C(O)=C(c2ccc(NC(C)=O)cc2)C1=O
InChIInChI=1S/C16H18N2O4/c1-3-4-9-18-15(21)13(14(20)16(18)22)11-5-7-12(8-6-11)17-10(2)19/h5-8,20H,3-4,9H2,1-2H3,(H,17,19)
InChIKeyTYHIWYSYIUZTET-UHFFFAOYSA-N
XLogP2.08
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562585
N-[4-[1-hexyl-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563025
N-[4-(4-ethylsulfanyl-2,5-dioxo-1-propylpyrrol-3-yl)phenyl]acetamide
CID 110562641
N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563130
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562551
N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563129
N-[4-[4-(2,3-dihydroindol-1-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562565
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione
CID 110581868
N-[4-[4-(3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562563
N-[4-[4-hydroxy-2,5-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]phenyl]acetamide
CID 110581286
N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562885
N-[4-[1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563090

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide?
The IUPAC name of N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide (CID 110581319) is N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide is CCCCN1C(=O)C(O)=C(c2ccc(NC(C)=O)cc2)C1=O.
What is the InChIKey of N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide?
The InChIKey is TYHIWYSYIUZTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-4-9-18-15(21)13(14(20)16(18)22)11-5-7-12(8-6-11)17-10(2)19/h5-8,20H,3-4,9H2,1-2H3,(H,17,19).
What are the key properties of N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide?
N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide has a molecular weight of 302.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide is sourced from PubChem (CID 110581319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).