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

C28H27N3O3 — CID 110563350

IUPACN-[4-[1-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCN(C1=C(c2ccc(NC(C)=O)cc2)C(=O)N(c2ccc(C)c(C)c2)C1=O)c1ccccc1
InChIInChI=1S/C28H27N3O3/c1-5-30(23-9-7-6-8-10-23)26-25(21-12-14-22(15-13-21)29-20(4)32)27(33)31(28(26)34)24-16-11-18(2)19(3)17-24/h6-17H,5H2,1-4H3,(H,29,32)
InChIKeyMSXRGFNKACMYAV-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.07
Rot. Bonds6

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

N-[4-[1-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110563350) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[4-[1-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110563350
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC NameN-[4-[1-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCN(C1=C(c2ccc(NC(C)=O)cc2)C(=O)N(c2ccc(C)c(C)c2)C1=O)c1ccccc1
InChIInChI=1S/C28H27N3O3/c1-5-30(23-9-7-6-8-10-23)26-25(21-12-14-22(15-13-21)29-20(4)32)27(33)31(28(26)34)24-16-11-18(2)19(3)17-24/h6-17H,5H2,1-4H3,(H,29,32)
InChIKeyMSXRGFNKACMYAV-UHFFFAOYSA-N
XLogP5.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[1-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110563350) is N-[4-[1-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[1-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CCN(C1=C(c2ccc(NC(C)=O)cc2)C(=O)N(c2ccc(C)c(C)c2)C1=O)c1ccccc1.
What is the InChIKey of N-[4-[1-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is MSXRGFNKACMYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-5-30(23-9-7-6-8-10-23)26-25(21-12-14-22(15-13-21)29-20(4)32)27(33)31(28(26)34)24-16-11-18(2)19(3)17-24/h6-17H,5H2,1-4H3,(H,29,32).
What are the key properties of N-[4-[1-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[1-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 453.54 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3,4-dimethylphenyl)-4-(N-ethylanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110563350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).