N-(5-bromo-2-pyridinyl)-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;methane

C23H23BrN4O2 — CID 157377791

IUPACN-(5-bromo-2-pyridinyl)-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;methane
SMILESC.C/N=C(\N)c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C22H19BrN4O2.CH4/c1-25-21(24)15-8-6-14(7-9-15)19(28)12-16-4-2-3-5-18(16)22(29)27-20-11-10-17(23)13-26-20;/h2-11,13H,12H2,1H3,(H2,24,25)(H,26,27,29);1H4
InChIKeyBKNBZVFHCRAWPA-UHFFFAOYSA-N
MW467.37 g/mol
LogP4.49
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;methane

N-(5-bromo-2-pyridinyl)-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;methane (PubChem CID 157377791) has the molecular formula C23H23BrN4O2 and a molecular weight of 467.37 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;methane.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;methane
PubChem CID157377791
Molecular FormulaC23H23BrN4O2
Molecular Weight467.37 g/mol
Exact Mass466.10
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;methane
SMILESC.C/N=C(\N)c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C22H19BrN4O2.CH4/c1-25-21(24)15-8-6-14(7-9-15)19(28)12-16-4-2-3-5-18(16)22(29)27-20-11-10-17(23)13-26-20;/h2-11,13H,12H2,1H3,(H2,24,25)(H,26,27,29);1H4
InChIKeyBKNBZVFHCRAWPA-UHFFFAOYSA-N
XLogP4.49
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]benzamide
CID 147250398
N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]benzamide;methane
CID 162204578
2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane
CID 159242474
2-amino-N-(5-bromo-2-pyridinyl)benzamide
CID 13348356
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(N'-hydroxycarbamimidoyl)benzamide
CID 73460727
2-acetamido-N-(5-bromo-2-pyridinyl)benzamide
CID 166872715
N-(5-bromo-2-pyridinyl)-2-iodobenzamide
CID 17019973
N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide
CID 161244221
N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-5-methyl-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]benzamide;methane
CID 161494192
N-(5-bromo-2-pyridinyl)-2-methylpropanamide
CID 14988412
5-bromo-N-(5-bromo-2-pyridinyl)-2-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-3-methoxybenzamide
CID 158561151
N-(5-bromo-2-pyridinyl)-2-[2-[2-[4-(1-ethyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]phenyl]acetamide
CID 160678192

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;methane?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;methane (CID 157377791) is N-(5-bromo-2-pyridinyl)-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;methane.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;methane?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;methane is C.C/N=C(\N)c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;methane?
The InChIKey is BKNBZVFHCRAWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O2.CH4/c1-25-21(24)15-8-6-14(7-9-15)19(28)12-16-4-2-3-5-18(16)22(29)27-20-11-10-17(23)13-26-20;/h2-11,13H,12H2,1H3,(H2,24,25)(H,26,27,29);1H4.
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;methane?
N-(5-bromo-2-pyridinyl)-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;methane has a molecular weight of 467.37 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;methane is sourced from PubChem (CID 157377791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).