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

C21H27BrFIN4O — CID 111633933

IUPAC3-[2-[[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(F)c(Br)c1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C21H26BrFN4O.HI/c1-3-25-21(27-12-10-16-7-8-19(23)18(22)14-16)26-11-9-15-5-4-6-17(13-15)20(28)24-2;/h4-8,13-14H,3,9-12H2,1-2H3,(H,24,28)(H2,25,26,27);1H
InChIKeySYYKNYOECQNDTJ-UHFFFAOYSA-N
MW577.28 g/mol
LogP3.91
Rot. Bonds8

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

3-[2-[[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111633933) has the molecular formula C21H27BrFIN4O and a molecular weight of 577.28 g/mol. Its IUPAC name is 3-[2-[[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111633933
Molecular FormulaC21H27BrFIN4O
Molecular Weight577.28 g/mol
Exact Mass576.04
IUPAC Name3-[2-[[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc(F)c(Br)c1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C21H26BrFN4O.HI/c1-3-25-21(27-12-10-16-7-8-19(23)18(22)14-16)26-11-9-15-5-4-6-17(13-15)20(28)24-2;/h4-8,13-14H,3,9-12H2,1-2H3,(H,24,28)(H2,25,26,27);1H
InChIKeySYYKNYOECQNDTJ-UHFFFAOYSA-N
XLogP3.91
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.28
LogP ≤ 53.91
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-[2-[[N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632838
3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634512
3-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987974
3-[2-[[N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633811
3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632801
3-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633984
3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111196174
3-[2-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632567
3-[2-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634617
3-[2-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632089
3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634351
3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633192

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111633933) is 3-[2-[[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\CCc1ccc(F)c(Br)c1)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[2-[[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is SYYKNYOECQNDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrFN4O.HI/c1-3-25-21(27-12-10-16-7-8-19(23)18(22)14-16)26-11-9-15-5-4-6-17(13-15)20(28)24-2;/h4-8,13-14H,3,9-12H2,1-2H3,(H,24,28)(H2,25,26,27);1H.
What are the key properties of 3-[2-[[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 577.28 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111633933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).