N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide

C13H20FIN4O — CID 111117528

IUPACN-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide
SMILESC/N=C(\NC)NCCCNC(=O)c1cccc(F)c1.I
InChIInChI=1S/C13H19FN4O.HI/c1-15-13(16-2)18-8-4-7-17-12(19)10-5-3-6-11(14)9-10;/h3,5-6,9H,4,7-8H2,1-2H3,(H,17,19)(H2,15,16,18);1H
InChIKeyLGEXLENLGCEFAK-UHFFFAOYSA-N
MW394.23 g/mol
LogP1.36
Rot. Bonds5

About N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide

N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide (PubChem CID 111117528) has the molecular formula C13H20FIN4O and a molecular weight of 394.23 g/mol. Its IUPAC name is N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide
PubChem CID111117528
Molecular FormulaC13H20FIN4O
Molecular Weight394.23 g/mol
Exact Mass394.07
IUPAC NameN-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide
SMILESC/N=C(\NC)NCCCNC(=O)c1cccc(F)c1.I
InChIInChI=1S/C13H19FN4O.HI/c1-15-13(16-2)18-8-4-7-17-12(19)10-5-3-6-11(14)9-10;/h3,5-6,9H,4,7-8H2,1-2H3,(H,17,19)(H2,15,16,18);1H
InChIKeyLGEXLENLGCEFAK-UHFFFAOYSA-N
XLogP1.36
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 51.36
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

3-fluoro-N-[3-(methylamino)propyl]benzamide
CID 43600651
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 110917267
3-fluoro-N-octadecylbenzamide
CID 91711883
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110914733
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 110917981
N-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111394718
3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109473012
3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide
CID 111128775
3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 111124588
6-[3-[(3-fluorobenzoyl)amino]propylamino]-N-methylpyridazine-3-carboxamide
CID 133339227
N-(4-azidobutyl)-3-fluorobenzamide
CID 106386699
N-[3-(4-aminopentanoylamino)propyl]-3-fluorobenzamide
CID 120562623

Frequently Asked Questions

What is the IUPAC name of N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide?
The IUPAC name of N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide (CID 111117528) is N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide.
What is the SMILES notation for N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide?
The canonical SMILES for N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide is C/N=C(\NC)NCCCNC(=O)c1cccc(F)c1.I.
What is the InChIKey of N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide?
The InChIKey is LGEXLENLGCEFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O.HI/c1-15-13(16-2)18-8-4-7-17-12(19)10-5-3-6-11(14)9-10;/h3,5-6,9H,4,7-8H2,1-2H3,(H,17,19)(H2,15,16,18);1H.
What are the key properties of N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide?
N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide has a molecular weight of 394.23 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide is sourced from PubChem (CID 111117528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).