N-[4-[1-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide

C21H20ClN3O4 — CID 110563474

IUPACN-[4-[1-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(N(C)CCO)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C21H20ClN3O4/c1-13(27)23-16-7-3-14(4-8-16)18-19(24(2)11-12-26)21(29)25(20(18)28)17-9-5-15(22)6-10-17/h3-10,26H,11-12H2,1-2H3,(H,23,27)
InChIKeyWJEAIIZWZBFMJS-UHFFFAOYSA-N
MW413.86 g/mol
LogP2.51
Rot. Bonds6

About N-[4-[1-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide

N-[4-[1-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110563474) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is N-[4-[1-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110563474
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC NameN-[4-[1-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(N(C)CCO)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C21H20ClN3O4/c1-13(27)23-16-7-3-14(4-8-16)18-19(24(2)11-12-26)21(29)25(20(18)28)17-9-5-15(22)6-10-17/h3-10,26H,11-12H2,1-2H3,(H,23,27)
InChIKeyWJEAIIZWZBFMJS-UHFFFAOYSA-N
XLogP2.51
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110570965
3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110570769
3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110574540
N-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563550
1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571769
3-(4-chlorophenyl)-1-(2-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110570518
1-(3-chloro-4-methylphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574379
3-(4-chlorophenyl)-1-ethyl-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110569652
1-[4-(dimethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555753
3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562060
N-[4-[3-(4-chlorophenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]phenyl]acetamide
CID 110570969
N-[4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110545385

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[1-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110563474) is N-[4-[1-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[1-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C(N(C)CCO)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[1-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is WJEAIIZWZBFMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-13(27)23-16-7-3-14(4-8-16)18-19(24(2)11-12-26)21(29)25(20(18)28)17-9-5-15(22)6-10-17/h3-10,26H,11-12H2,1-2H3,(H,23,27).
What are the key properties of N-[4-[1-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[1-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 413.86 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110563474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).