N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide

C17H28FIN4O2 — CID 111894358

IUPACN-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCOCC)NCCNC(=O)c1ccc(C)c(F)c1.I
InChIInChI=1S/C17H27FN4O2.HI/c1-4-19-17(22-10-11-24-5-2)21-9-8-20-16(23)14-7-6-13(3)15(18)12-14;/h6-7,12H,4-5,8-11H2,1-3H3,(H,20,23)(H2,19,21,22);1H
InChIKeyQVGQODUADKBZQM-UHFFFAOYSA-N
MW466.34 g/mol
LogP2.07
Rot. Bonds9

About N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide

N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide (PubChem CID 111894358) has the molecular formula C17H28FIN4O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
PubChem CID111894358
Molecular FormulaC17H28FIN4O2
Molecular Weight466.34 g/mol
Exact Mass466.12
IUPAC NameN-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCOCC)NCCNC(=O)c1ccc(C)c(F)c1.I
InChIInChI=1S/C17H27FN4O2.HI/c1-4-19-17(22-10-11-24-5-2)21-9-8-20-16(23)14-7-6-13(3)15(18)12-14;/h6-7,12H,4-5,8-11H2,1-3H3,(H,20,23)(H2,19,21,22);1H
InChIKeyQVGQODUADKBZQM-UHFFFAOYSA-N
XLogP2.07
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111945533
N-[2-[[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111214316
N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111927802
N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 136921877
3,4-dichloro-N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111943998
N-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111872956
N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111224433
N-[2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111845164
N-[2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111952156
N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111707862
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111190243
N-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111664236

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?
The IUPAC name of N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide (CID 111894358) is N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide is CCN/C(=N\CCOCC)NCCNC(=O)c1ccc(C)c(F)c1.I.
What is the InChIKey of N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?
The InChIKey is QVGQODUADKBZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O2.HI/c1-4-19-17(22-10-11-24-5-2)21-9-8-20-16(23)14-7-6-13(3)15(18)12-14;/h6-7,12H,4-5,8-11H2,1-3H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?
N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide has a molecular weight of 466.34 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide is sourced from PubChem (CID 111894358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).