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

C23H21BrN4O2 — CID 59585419

IUPACN-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C
InChIInChI=1S/C23H21BrN4O2/c1-28(2)22(25)16-9-7-15(8-10-16)20(29)13-17-5-3-4-6-19(17)23(30)27-21-12-11-18(24)14-26-21/h3-12,14,25H,13H2,1-2H3,(H,26,27,30)/b25-22-
InChIKeyGOJBJKHSJJGJJY-LVWGJNHUSA-N
MW465.35 g/mol
LogP4.41
Rot. Bonds6

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

N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide (PubChem CID 59585419) has the molecular formula C23H21BrN4O2 and a molecular weight of 465.35 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide
PubChem CID59585419
Molecular FormulaC23H21BrN4O2
Molecular Weight465.35 g/mol
Exact Mass464.08
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N(C)C
InChIInChI=1S/C23H21BrN4O2/c1-28(2)22(25)16-9-7-15(8-10-16)20(29)13-17-5-3-4-6-19(17)23(30)27-21-12-11-18(24)14-26-21/h3-12,14,25H,13H2,1-2H3,(H,26,27,30)/b25-22-
InChIKeyGOJBJKHSJJGJJY-LVWGJNHUSA-N
XLogP4.41
TPSA86.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 54.41
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 44393197
N-[(2R)-4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide
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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]benzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide (CID 59585419) is N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide is [H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=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]benzamide?
The InChIKey is GOJBJKHSJJGJJY-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H21BrN4O2/c1-28(2)22(25)16-9-7-15(8-10-16)20(29)13-17-5-3-4-6-19(17)23(30)27-21-12-11-18(24)14-26-21/h3-12,14,25H,13H2,1-2H3,(H,26,27,30)/b25-22-.
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide?
N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide has a molecular weight of 465.35 g/mol, XLogP of 4.41, 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]benzamide is sourced from PubChem (CID 59585419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).