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

C21H28FIN4O — CID 111852949

IUPACN-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
SMILESC/N=C(/NCc1ccc(NC(=O)C(C)C)cc1)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C21H27FN4O.HI/c1-14(2)20(27)26-18-8-5-16(6-9-18)12-24-21(23-4)25-13-17-7-10-19(22)15(3)11-17;/h5-11,14H,12-13H2,1-4H3,(H,26,27)(H2,23,24,25);1H
InChIKeyFCEQXAHLHZJJAZ-UHFFFAOYSA-N
MW498.38 g/mol
LogP4.21
Rot. Bonds6

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

N-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide (PubChem CID 111852949) has the molecular formula C21H28FIN4O and a molecular weight of 498.38 g/mol. Its IUPAC name is N-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
PubChem CID111852949
Molecular FormulaC21H28FIN4O
Molecular Weight498.38 g/mol
Exact Mass498.13
IUPAC NameN-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
SMILESC/N=C(/NCc1ccc(NC(=O)C(C)C)cc1)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C21H27FN4O.HI/c1-14(2)20(27)26-18-8-5-16(6-9-18)12-24-21(23-4)25-13-17-7-10-19(22)15(3)11-17;/h5-11,14H,12-13H2,1-4H3,(H,26,27)(H2,23,24,25);1H
InChIKeyFCEQXAHLHZJJAZ-UHFFFAOYSA-N
XLogP4.21
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 54.21
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-[4-[(4-fluoro-3-methylphenyl)methylcarbamoylamino]phenyl]-2-methylpropanamide
CID 86987897
N-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110914567
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232004
N-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111853742
N-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111648629
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111844521
4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111853006
methyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111853503
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632
1-[(4-fluoro-3-methylphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893194
2-methyl-N-[4-[[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111898207
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002673

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide (CID 111852949) is N-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide is C/N=C(/NCc1ccc(NC(=O)C(C)C)cc1)NCc1ccc(F)c(C)c1.I.
What is the InChIKey of N-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The InChIKey is FCEQXAHLHZJJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O.HI/c1-14(2)20(27)26-18-8-5-16(6-9-18)12-24-21(23-4)25-13-17-7-10-19(22)15(3)11-17;/h5-11,14H,12-13H2,1-4H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
N-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide has a molecular weight of 498.38 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111852949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).