N-[3-[(4-bromo-3-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide

C20H17BrClN3O — CID 126216983

IUPACN-[3-[(4-bromo-3-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCc1cc(/C=N/c2ccc(Br)c(Cl)c2)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C20H17BrClN3O/c1-13-10-16(12-23-17-8-9-18(21)19(22)11-17)14(2)25(13)24-20(26)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,24,26)/b23-12+
InChIKeyLBKFTFIJDLDOII-FSJBWODESA-N
MW430.73 g/mol
LogP5.66
Rot. Bonds4

About N-[3-[(4-bromo-3-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide

N-[3-[(4-bromo-3-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide (PubChem CID 126216983) has the molecular formula C20H17BrClN3O and a molecular weight of 430.73 g/mol. Its IUPAC name is N-[3-[(4-bromo-3-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(4-bromo-3-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide
PubChem CID126216983
Molecular FormulaC20H17BrClN3O
Molecular Weight430.73 g/mol
Exact Mass429.02
IUPAC NameN-[3-[(4-bromo-3-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCc1cc(/C=N/c2ccc(Br)c(Cl)c2)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C20H17BrClN3O/c1-13-10-16(12-23-17-8-9-18(21)19(22)11-17)14(2)25(13)24-20(26)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,24,26)/b23-12+
InChIKeyLBKFTFIJDLDOII-FSJBWODESA-N
XLogP5.66
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.73
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromo-3-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The IUPAC name of N-[3-[(4-bromo-3-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide (CID 126216983) is N-[3-[(4-bromo-3-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide.
What is the SMILES notation for N-[3-[(4-bromo-3-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The canonical SMILES for N-[3-[(4-bromo-3-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide is Cc1cc(/C=N/c2ccc(Br)c(Cl)c2)c(C)n1NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[(4-bromo-3-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The InChIKey is LBKFTFIJDLDOII-FSJBWODESA-N. The full InChI is InChI=1S/C20H17BrClN3O/c1-13-10-16(12-23-17-8-9-18(21)19(22)11-17)14(2)25(13)24-20(26)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,24,26)/b23-12+.
What are the key properties of N-[3-[(4-bromo-3-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide?
N-[3-[(4-bromo-3-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide has a molecular weight of 430.73 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromo-3-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide is sourced from PubChem (CID 126216983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).