N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

C20H26BrIN4O — CID 111244718

IUPACN-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1cc(Br)ccc1C)NCc1ccc(C)cc1.I
InChIInChI=1S/C20H25BrN4O.HI/c1-14-4-7-16(8-5-14)13-24-20(22-3)23-11-10-19(26)25-18-12-17(21)9-6-15(18)2;/h4-9,12H,10-11,13H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyKWDFAAKIYYAEJK-UHFFFAOYSA-N
MW545.26 g/mol
LogP4.38
Rot. Bonds6

About N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111244718) has the molecular formula C20H26BrIN4O and a molecular weight of 545.26 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111244718
Molecular FormulaC20H26BrIN4O
Molecular Weight545.26 g/mol
Exact Mass544.03
IUPAC NameN-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1cc(Br)ccc1C)NCc1ccc(C)cc1.I
InChIInChI=1S/C20H25BrN4O.HI/c1-14-4-7-16(8-5-14)13-24-20(22-3)23-11-10-19(26)25-18-12-17(21)9-6-15(18)2;/h4-9,12H,10-11,13H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyKWDFAAKIYYAEJK-UHFFFAOYSA-N
XLogP4.38
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.26
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 110953780
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N-(5-bromo-2-methylphenyl)-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
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N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide
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N-(5-bromo-2-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
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N-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111853483
N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111236631
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
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N-(4-bromo-2-methylphenyl)-3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111244718) is N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1cc(Br)ccc1C)NCc1ccc(C)cc1.I.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is KWDFAAKIYYAEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O.HI/c1-14-4-7-16(8-5-14)13-24-20(22-3)23-11-10-19(26)25-18-12-17(21)9-6-15(18)2;/h4-9,12H,10-11,13H2,1-3H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 545.26 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111244718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).