N-[4-[4-[4-(dimethylamino)anilino]-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide

C26H25N5O3 — CID 110596332

IUPACN-[4-[4-[4-(dimethylamino)anilino]-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(Nc3ccc(N(C)C)cc3)C(=O)N(Cc3ccncc3)C2=O)cc1
InChIInChI=1S/C26H25N5O3/c1-17(32)28-20-6-4-19(5-7-20)23-24(29-21-8-10-22(11-9-21)30(2)3)26(34)31(25(23)33)16-18-12-14-27-15-13-18/h4-15,29H,16H2,1-3H3,(H,28,32)
InChIKeyAZUINTADFNMRRA-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.50
Rot. Bonds7

About N-[4-[4-[4-(dimethylamino)anilino]-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide

N-[4-[4-[4-(dimethylamino)anilino]-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide (PubChem CID 110596332) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[4-[4-[4-(dimethylamino)anilino]-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[4-(dimethylamino)anilino]-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide
PubChem CID110596332
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC NameN-[4-[4-[4-(dimethylamino)anilino]-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(Nc3ccc(N(C)C)cc3)C(=O)N(Cc3ccncc3)C2=O)cc1
InChIInChI=1S/C26H25N5O3/c1-17(32)28-20-6-4-19(5-7-20)23-24(29-21-8-10-22(11-9-21)30(2)3)26(34)31(25(23)33)16-18-12-14-27-15-13-18/h4-15,29H,16H2,1-3H3,(H,28,32)
InChIKeyAZUINTADFNMRRA-UHFFFAOYSA-N
XLogP3.50
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(4-ethylanilino)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110596341
3-[4-(dimethylamino)anilino]-4-phenyl-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110594431
N-[4-[4-[4-(dimethylamino)anilino]-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596516
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110586188
N-[4-[4-anilino-1-[(4-methylphenyl)methyl]-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596276
N-[4-[4-(N-ethylanilino)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562507
3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594695
N-[4-[2,5-dioxo-4-piperidin-1-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562490
1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588808
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110589022
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione
CID 110599080
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110586197

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(dimethylamino)anilino]-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[4-(dimethylamino)anilino]-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide (CID 110596332) is N-[4-[4-[4-(dimethylamino)anilino]-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[4-(dimethylamino)anilino]-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[4-(dimethylamino)anilino]-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C(Nc3ccc(N(C)C)cc3)C(=O)N(Cc3ccncc3)C2=O)cc1.
What is the InChIKey of N-[4-[4-[4-(dimethylamino)anilino]-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide?
The InChIKey is AZUINTADFNMRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-17(32)28-20-6-4-19(5-7-20)23-24(29-21-8-10-22(11-9-21)30(2)3)26(34)31(25(23)33)16-18-12-14-27-15-13-18/h4-15,29H,16H2,1-3H3,(H,28,32).
What are the key properties of N-[4-[4-[4-(dimethylamino)anilino]-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide?
N-[4-[4-[4-(dimethylamino)anilino]-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide has a molecular weight of 455.52 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(dimethylamino)anilino]-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110596332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).