N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide

C25H19N3O5 — CID 110563457

IUPACN-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H19N3O5/c1-15(29)26-17-9-7-16(8-10-17)22-23(27-18-11-12-20-21(13-18)33-14-32-20)25(31)28(24(22)30)19-5-3-2-4-6-19/h2-13,27H,14H2,1H3,(H,26,29)
InChIKeyLIHZCKYSGHWINU-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.77
Rot. Bonds5

About N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide

N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide (PubChem CID 110563457) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
PubChem CID110563457
Molecular FormulaC25H19N3O5
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC NameN-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H19N3O5/c1-15(29)26-17-9-7-16(8-10-17)22-23(27-18-11-12-20-21(13-18)33-14-32-20)25(31)28(24(22)30)19-5-3-2-4-6-19/h2-13,27H,14H2,1H3,(H,26,29)
InChIKeyLIHZCKYSGHWINU-UHFFFAOYSA-N
XLogP3.77
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110550191
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574330
3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561275
N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110596727
3-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
CID 110561768
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544661
3-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560384
N-[4-[2,5-dioxo-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrol-3-yl]phenyl]acetamide
CID 110596724
3-(1,3-benzodioxol-5-ylamino)-4-chloro-1-phenylpyrrole-2,5-dione
CID 698998
N-[4-[4-(3-chloro-4-methoxyanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110596723
N-[4-[4-(2,5-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110596731
3-(1,3-benzodioxol-5-ylamino)-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550250

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide (CID 110563457) is N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide?
The InChIKey is LIHZCKYSGHWINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5/c1-15(29)26-17-9-7-16(8-10-17)22-23(27-18-11-12-20-21(13-18)33-14-32-20)25(31)28(24(22)30)19-5-3-2-4-6-19/h2-13,27H,14H2,1H3,(H,26,29).
What are the key properties of N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide?
N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide has a molecular weight of 441.44 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110563457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).