N-(5-bromo-2-methylphenyl)-2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C20H26BrIN4O2 — CID 109409265

IUPACN-(5-bromo-2-methylphenyl)-2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1cc(Br)ccc1C)NCC(CO)c1ccccc1.I
InChIInChI=1S/C20H25BrN4O2.HI/c1-14-8-9-17(21)10-18(14)25-19(27)12-24-20(22-2)23-11-16(13-26)15-6-4-3-5-7-15;/h3-10,16,26H,11-13H2,1-2H3,(H,25,27)(H2,22,23,24);1H
InChIKeyCDXLZYYXJBDMSD-UHFFFAOYSA-N
MW561.26 g/mol
LogP3.26
Rot. Bonds7

About N-(5-bromo-2-methylphenyl)-2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-(5-bromo-2-methylphenyl)-2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 109409265) has the molecular formula C20H26BrIN4O2 and a molecular weight of 561.26 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID109409265
Molecular FormulaC20H26BrIN4O2
Molecular Weight561.26 g/mol
Exact Mass560.03
IUPAC NameN-(5-bromo-2-methylphenyl)-2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1cc(Br)ccc1C)NCC(CO)c1ccccc1.I
InChIInChI=1S/C20H25BrN4O2.HI/c1-14-8-9-17(21)10-18(14)25-19(27)12-24-20(22-2)23-11-16(13-26)15-6-4-3-5-7-15;/h3-10,16,26H,11-13H2,1-2H3,(H,25,27)(H2,22,23,24);1H
InChIKeyCDXLZYYXJBDMSD-UHFFFAOYSA-N
XLogP3.26
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.26
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-methylphenyl)-3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 109409714
N-(5-bromo-2-methylphenyl)-2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111890870
N-(5-bromo-2-methylphenyl)-2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 119132968
N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111673741
N-(5-bromo-2-methylphenyl)-2-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110944547
1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410888
3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 110953780
N-(5-bromo-2-methylphenyl)-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111222961
1-[2-(3-bromophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410043
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 109407564
N-(5-bromo-2-methylphenyl)-2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111902116
N-[3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 109409265) is N-(5-bromo-2-methylphenyl)-2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCC(=O)Nc1cc(Br)ccc1C)NCC(CO)c1ccccc1.I.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is CDXLZYYXJBDMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O2.HI/c1-14-8-9-17(21)10-18(14)25-19(27)12-24-20(22-2)23-11-16(13-26)15-6-4-3-5-7-15;/h3-10,16,26H,11-13H2,1-2H3,(H,25,27)(H2,22,23,24);1H.
What are the key properties of N-(5-bromo-2-methylphenyl)-2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-(5-bromo-2-methylphenyl)-2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 561.26 g/mol, XLogP of 3.26, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 109409265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).