N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide

C24H23BrN4O2 — CID 59585440

IUPACN-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C
InChIInChI=1S/C24H23BrN4O2/c1-15-4-5-18(20(12-15)24(31)28-22-11-10-19(25)14-27-22)13-21(30)16-6-8-17(9-7-16)23(26)29(2)3/h4-12,14,26H,13H2,1-3H3,(H,27,28,31)/b26-23-
InChIKeyXEFDPSDEFJOKHH-RWEWTDSWSA-N
MW479.38 g/mol
LogP4.72
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide

N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide (PubChem CID 59585440) has the molecular formula C24H23BrN4O2 and a molecular weight of 479.38 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide
PubChem CID59585440
Molecular FormulaC24H23BrN4O2
Molecular Weight479.38 g/mol
Exact Mass478.10
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C
InChIInChI=1S/C24H23BrN4O2/c1-15-4-5-18(20(12-15)24(31)28-22-11-10-19(25)14-27-22)13-21(30)16-6-8-17(9-7-16)23(26)29(2)3/h4-12,14,26H,13H2,1-3H3,(H,27,28,31)/b26-23-
InChIKeyXEFDPSDEFJOKHH-RWEWTDSWSA-N
XLogP4.72
TPSA86.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 54.72
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

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CID 68801
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CID 44393197
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4-benzoyl-N-(5-methylpyridin-2-yl)benzamide
CID 24980870
4-benzoyl-N-(4-methylpyridin-2-yl)benzamide
CID 24980950
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N3-(6-acetamidopyridin-3-yl)-4-methyl-N1-(3-(trifluoromethyl)phenyl)isophthalamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide (CID 59585440) is N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide is [H]/N=C(/c1ccc(C(=O)Cc2ccc(C)cc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide?
The InChIKey is XEFDPSDEFJOKHH-RWEWTDSWSA-N. The full InChI is InChI=1S/C24H23BrN4O2/c1-15-4-5-18(20(12-15)24(31)28-22-11-10-19(25)14-27-22)13-21(30)16-6-8-17(9-7-16)23(26)29(2)3/h4-12,14,26H,13H2,1-3H3,(H,27,28,31)/b26-23-.
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide?
N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide has a molecular weight of 479.38 g/mol, XLogP of 4.72, 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,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide is sourced from PubChem (CID 59585440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).