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

C20H25ClFIN4O — CID 111395792

IUPACN-(2-chloro-4-methylphenyl)-3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NCCc1cccc(F)c1.I
InChIInChI=1S/C20H24ClFN4O.HI/c1-14-6-7-18(17(21)12-14)26-19(27)9-11-25-20(23-2)24-10-8-15-4-3-5-16(22)13-15;/h3-7,12-13H,8-11H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyHVPKXIUWJPWJBF-UHFFFAOYSA-N
MW518.80 g/mol
LogP4.14
Rot. Bonds7

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

N-(2-chloro-4-methylphenyl)-3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111395792) 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-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111395792
Molecular FormulaC20H25ClFIN4O
Molecular Weight518.80 g/mol
Exact Mass518.07
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NCCc1cccc(F)c1.I
InChIInChI=1S/C20H24ClFN4O.HI/c1-14-6-7-18(17(21)12-14)26-19(27)9-11-25-20(23-2)24-10-8-15-4-3-5-16(22)13-15;/h3-7,12-13H,8-11H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyHVPKXIUWJPWJBF-UHFFFAOYSA-N
XLogP4.14
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.80
LogP ≤ 54.14
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

N-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111285359
N-(2-chloro-4-methylphenyl)-3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111170654
3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111151317
N-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111853483
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111191977
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110978944
3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111394779
N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111869186
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide
CID 111002393
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
N-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111394718
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide
CID 110954382

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111395792) is N-(2-chloro-4-methylphenyl)-3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NCCc1cccc(F)c1.I.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is HVPKXIUWJPWJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O.HI/c1-14-6-7-18(17(21)12-14)26-19(27)9-11-25-20(23-2)24-10-8-15-4-3-5-16(22)13-15;/h3-7,12-13H,8-11H2,1-2H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
N-(2-chloro-4-methylphenyl)-3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 518.80 g/mol, XLogP of 4.14, 7 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-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111395792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).