N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-fluorobenzamide;hydroiodide

C12H18FIN4O — CID 110917981

IUPACN-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-fluorobenzamide;hydroiodide
SMILESC/N=C(\NC)NCCNC(=O)c1ccccc1F.I
InChIInChI=1S/C12H17FN4O.HI/c1-14-12(15-2)17-8-7-16-11(18)9-5-3-4-6-10(9)13;/h3-6H,7-8H2,1-2H3,(H,16,18)(H2,14,15,17);1H
InChIKeyIZWXUDDJHVPICZ-UHFFFAOYSA-N
MW380.21 g/mol
LogP0.97
Rot. Bonds4

About N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-fluorobenzamide;hydroiodide

N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-fluorobenzamide;hydroiodide (PubChem CID 110917981) has the molecular formula C12H18FIN4O and a molecular weight of 380.21 g/mol. Its IUPAC name is N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-fluorobenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-fluorobenzamide;hydroiodide
PubChem CID110917981
Molecular FormulaC12H18FIN4O
Molecular Weight380.21 g/mol
Exact Mass380.05
IUPAC NameN-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-fluorobenzamide;hydroiodide
SMILESC/N=C(\NC)NCCNC(=O)c1ccccc1F.I
InChIInChI=1S/C12H17FN4O.HI/c1-14-12(15-2)17-8-7-16-11(18)9-5-3-4-6-10(9)13;/h3-6H,7-8H2,1-2H3,(H,16,18)(H2,14,15,17);1H
InChIKeyIZWXUDDJHVPICZ-UHFFFAOYSA-N
XLogP0.97
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 110917267
2-fluoro-N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109409105
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110914733
N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide
CID 111117528
2-fluoro-N-[2-[[2-(methylamino)acetyl]amino]ethyl]benzamide
CID 119742065
1-[2-(2-fluorophenyl)ethyl]-2,3-dimethylguanidine
CID 110914261
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-fluorobenzamide
CID 108538189
N-[2-(ethylcarbamoylamino)ethyl]-2-fluorobenzamide
CID 47337929
ethane;2-fluoro-N-methylbenzamide
CID 178102327
2-fluoro-N-methylbenzamide;hydrate
CID 141303255
2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109445329
2-fluoro-N-(4-methylpentyl)benzamide
CID 60738338

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-fluorobenzamide;hydroiodide?
The IUPAC name of N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-fluorobenzamide;hydroiodide (CID 110917981) is N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-fluorobenzamide;hydroiodide.
What is the SMILES notation for N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-fluorobenzamide;hydroiodide?
The canonical SMILES for N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-fluorobenzamide;hydroiodide is C/N=C(\NC)NCCNC(=O)c1ccccc1F.I.
What is the InChIKey of N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-fluorobenzamide;hydroiodide?
The InChIKey is IZWXUDDJHVPICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O.HI/c1-14-12(15-2)17-8-7-16-11(18)9-5-3-4-6-10(9)13;/h3-6H,7-8H2,1-2H3,(H,16,18)(H2,14,15,17);1H.
What are the key properties of N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-fluorobenzamide;hydroiodide?
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-fluorobenzamide;hydroiodide has a molecular weight of 380.21 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-fluorobenzamide;hydroiodide is sourced from PubChem (CID 110917981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).