N-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

C20H25ClFIN4O — CID 111853483

IUPACN-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C20H24ClFN4O.HI/c1-13-4-7-18(16(21)10-13)26-19(27)8-9-24-20(23-3)25-12-15-5-6-17(22)14(2)11-15;/h4-7,10-11H,8-9,12H2,1-3H3,(H,26,27)(H2,23,24,25);1H
InChIKeyODHZYVTUVRMJOU-UHFFFAOYSA-N
MW518.80 g/mol
LogP4.41
Rot. Bonds6

About N-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

N-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111853483) has the molecular formula C20H25ClFIN4O and a molecular weight of 518.80 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111853483
Molecular FormulaC20H25ClFIN4O
Molecular Weight518.80 g/mol
Exact Mass518.07
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C20H24ClFN4O.HI/c1-13-4-7-18(16(21)10-13)26-19(27)8-9-24-20(23-3)25-12-15-5-6-17(22)14(2)11-15;/h4-7,10-11H,8-9,12H2,1-3H3,(H,26,27)(H2,23,24,25);1H
InChIKeyODHZYVTUVRMJOU-UHFFFAOYSA-N
XLogP4.41
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.80
LogP ≤ 54.41
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-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
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N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
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N-(2-chloro-4-methylphenyl)-3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111170654
N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
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N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
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N-cyclohexyl-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111854053
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
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N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
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N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111853483) is N-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NCc1ccc(F)c(C)c1.I.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is ODHZYVTUVRMJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O.HI/c1-13-4-7-18(16(21)10-13)26-19(27)8-9-24-20(23-3)25-12-15-5-6-17(22)14(2)11-15;/h4-7,10-11H,8-9,12H2,1-3H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
N-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 518.80 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111853483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).