N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide

C24H26BrN3O — CID 126366967

IUPACN-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide
SMILESCCc1ccc(CC(=O)N/N=C/c2cc(C)n(-c3ccc(C)c(Br)c3)c2C)cc1
InChIInChI=1S/C24H26BrN3O/c1-5-19-7-9-20(10-8-19)13-24(29)27-26-15-21-12-17(3)28(18(21)4)22-11-6-16(2)23(25)14-22/h6-12,14-15H,5,13H2,1-4H3,(H,27,29)/b26-15+
InChIKeyFIYYRTUFXWDXBM-CVKSISIWSA-N
MW452.40 g/mol
LogP5.42
Rot. Bonds6

About N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide

N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide (PubChem CID 126366967) has the molecular formula C24H26BrN3O and a molecular weight of 452.40 g/mol. Its IUPAC name is N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide
PubChem CID126366967
Molecular FormulaC24H26BrN3O
Molecular Weight452.40 g/mol
Exact Mass451.13
IUPAC NameN-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide
SMILESCCc1ccc(CC(=O)N/N=C/c2cc(C)n(-c3ccc(C)c(Br)c3)c2C)cc1
InChIInChI=1S/C24H26BrN3O/c1-5-19-7-9-20(10-8-19)13-24(29)27-26-15-21-12-17(3)28(18(21)4)22-11-6-16(2)23(25)14-22/h6-12,14-15H,5,13H2,1-4H3,(H,27,29)/b26-15+
InChIKeyFIYYRTUFXWDXBM-CVKSISIWSA-N
XLogP5.42
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.40
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide
CID 3937607
2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid
CID 19061468
2-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17245346
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(cyclohexylamino)acetamide
CID 126384417
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 126373772
propan-2-yl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 19061473
N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 21370610
ethyl 3-[3-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126252315
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658994
ethyl 4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-nitrobenzoate
CID 19061480
5-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 21370795
N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126005475

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide?
The IUPAC name of N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide (CID 126366967) is N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide.
What is the SMILES notation for N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide?
The canonical SMILES for N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide is CCc1ccc(CC(=O)N/N=C/c2cc(C)n(-c3ccc(C)c(Br)c3)c2C)cc1.
What is the InChIKey of N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide?
The InChIKey is FIYYRTUFXWDXBM-CVKSISIWSA-N. The full InChI is InChI=1S/C24H26BrN3O/c1-5-19-7-9-20(10-8-19)13-24(29)27-26-15-21-12-17(3)28(18(21)4)22-11-6-16(2)23(25)14-22/h6-12,14-15H,5,13H2,1-4H3,(H,27,29)/b26-15+.
What are the key properties of N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide?
N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide has a molecular weight of 452.40 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide is sourced from PubChem (CID 126366967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).