N-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide

C13H18FIN4O — CID 110981152

IUPACN-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\C)NCC(=O)Nc1cccc(F)c1.I
InChIInChI=1S/C13H17FN4O.HI/c1-3-7-16-13(15-2)17-9-12(19)18-11-6-4-5-10(14)8-11;/h3-6,8H,1,7,9H2,2H3,(H,18,19)(H2,15,16,17);1H
InChIKeyPYFAFJTWXVQMOC-UHFFFAOYSA-N
MW392.22 g/mol
LogP1.73
Rot. Bonds5

About N-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide

N-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide (PubChem CID 110981152) has the molecular formula C13H18FIN4O and a molecular weight of 392.22 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide
PubChem CID110981152
Molecular FormulaC13H18FIN4O
Molecular Weight392.22 g/mol
Exact Mass392.05
IUPAC NameN-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\C)NCC(=O)Nc1cccc(F)c1.I
InChIInChI=1S/C13H17FN4O.HI/c1-3-7-16-13(15-2)17-9-12(19)18-11-6-4-5-10(14)8-11;/h3-6,8H,1,7,9H2,2H3,(H,18,19)(H2,15,16,17);1H
InChIKeyPYFAFJTWXVQMOC-UHFFFAOYSA-N
XLogP1.73
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.22
LogP ≤ 51.73
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110965527
N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110977956
2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide
CID 111150888
N-(3-fluorophenyl)-2-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111245387
2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111876178
N-(3-fluorophenyl)-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111892650
N-(3-fluorophenyl)-2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111266863
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111240744
2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111854104
N-(3-fluorophenyl)-2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetamide
CID 111343175
2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111956737
N-(3-fluorophenyl)-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111194463

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide?
The IUPAC name of N-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide (CID 110981152) is N-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide is C=CCN/C(=N\C)NCC(=O)Nc1cccc(F)c1.I.
What is the InChIKey of N-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide?
The InChIKey is PYFAFJTWXVQMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O.HI/c1-3-7-16-13(15-2)17-9-12(19)18-11-6-4-5-10(14)8-11;/h3-6,8H,1,7,9H2,2H3,(H,18,19)(H2,15,16,17);1H.
What are the key properties of N-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide?
N-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide has a molecular weight of 392.22 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide is sourced from PubChem (CID 110981152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).