4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide

C18H22FIN4O — CID 111876332

IUPAC4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NCc1cccc(F)c1.I
InChIInChI=1S/C18H21FN4O.HI/c1-20-17(24)15-8-6-13(7-9-15)11-22-18(21-2)23-12-14-4-3-5-16(19)10-14;/h3-10H,11-12H2,1-2H3,(H,20,24)(H2,21,22,23);1H
InChIKeyHEZSAZQUNXCZAK-UHFFFAOYSA-N
MW456.30 g/mol
LogP2.67
Rot. Bonds5

About 4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide

4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111876332) has the molecular formula C18H22FIN4O and a molecular weight of 456.30 g/mol. Its IUPAC name is 4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111876332
Molecular FormulaC18H22FIN4O
Molecular Weight456.30 g/mol
Exact Mass456.08
IUPAC Name4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NCc1cccc(F)c1.I
InChIInChI=1S/C18H21FN4O.HI/c1-20-17(24)15-8-6-13(7-9-15)11-22-18(21-2)23-12-14-4-3-5-16(19)10-14;/h3-10H,11-12H2,1-2H3,(H,20,24)(H2,21,22,23);1H
InChIKeyHEZSAZQUNXCZAK-UHFFFAOYSA-N
XLogP2.67
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 52.67
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-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111232758
N-methyl-4-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267064
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
4-[[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109475318
1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875714
4-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111284949
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244599
1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111877632
3-[2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632454
N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111870848
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111876332) is 4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide is C/N=C(/NCc1ccc(C(=O)NC)cc1)NCc1cccc(F)c1.I.
What is the InChIKey of 4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is HEZSAZQUNXCZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O.HI/c1-20-17(24)15-8-6-13(7-9-15)11-22-18(21-2)23-12-14-4-3-5-16(19)10-14;/h3-10H,11-12H2,1-2H3,(H,20,24)(H2,21,22,23);1H.
What are the key properties of 4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 456.30 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111876332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).