N-(5-bromo-2-pyridinyl)-2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]benzamide

C21H17BrN4O2 — CID 59585438

IUPACN-(5-bromo-2-pyridinyl)-2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]benzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C21H17BrN4O2/c22-16-9-10-19(25-12-16)26-21(28)17-4-2-1-3-15(17)11-18(27)13-5-7-14(8-6-13)20(23)24/h1-10,12H,11H2,(H3,23,24)(H,25,26,28)
InChIKeyVPUYWCIJAKOPEZ-UHFFFAOYSA-N
MW437.30 g/mol
LogP3.81
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]benzamide

N-(5-bromo-2-pyridinyl)-2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]benzamide (PubChem CID 59585438) has the molecular formula C21H17BrN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]benzamide
PubChem CID59585438
Molecular FormulaC21H17BrN4O2
Molecular Weight437.30 g/mol
Exact Mass436.05
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]benzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C21H17BrN4O2/c22-16-9-10-19(25-12-16)26-21(28)17-4-2-1-3-15(17)11-18(27)13-5-7-14(8-6-13)20(23)24/h1-10,12H,11H2,(H3,23,24)(H,25,26,28)
InChIKeyVPUYWCIJAKOPEZ-UHFFFAOYSA-N
XLogP3.81
TPSA108.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 53.81
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]benzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]benzamide (CID 59585438) is N-(5-bromo-2-pyridinyl)-2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]benzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]benzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]benzamide is [H]/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-carbamimidoylphenyl)-2-oxoethyl]benzamide?
The InChIKey is VPUYWCIJAKOPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2/c22-16-9-10-19(25-12-16)26-21(28)17-4-2-1-3-15(17)11-18(27)13-5-7-14(8-6-13)20(23)24/h1-10,12H,11H2,(H3,23,24)(H,25,26,28).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]benzamide?
N-(5-bromo-2-pyridinyl)-2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]benzamide has a molecular weight of 437.30 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 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-carbamimidoylphenyl)-2-oxoethyl]benzamide is sourced from PubChem (CID 59585438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).