3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide

C15H21BrF3IN4O — CID 109473012

IUPAC3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCNC(=O)c1cccc(Br)c1)NCCC(F)(F)F.I
InChIInChI=1S/C15H20BrF3N4O.HI/c1-20-14(23-9-6-15(17,18)19)22-8-3-7-21-13(24)11-4-2-5-12(16)10-11;/h2,4-5,10H,3,6-9H2,1H3,(H,21,24)(H2,20,22,23);1H
InChIKeyGIVIVYJSDGFWJI-UHFFFAOYSA-N
MW537.16 g/mol
LogP3.30
Rot. Bonds7

About 3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide

3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide (PubChem CID 109473012) has the molecular formula C15H21BrF3IN4O and a molecular weight of 537.16 g/mol. Its IUPAC name is 3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
PubChem CID109473012
Molecular FormulaC15H21BrF3IN4O
Molecular Weight537.16 g/mol
Exact Mass535.99
IUPAC Name3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCNC(=O)c1cccc(Br)c1)NCCC(F)(F)F.I
InChIInChI=1S/C15H20BrF3N4O.HI/c1-20-14(23-9-6-15(17,18)19)22-8-3-7-21-13(24)11-4-2-5-12(16)10-11;/h2,4-5,10H,3,6-9H2,1H3,(H,21,24)(H2,20,22,23);1H
InChIKeyGIVIVYJSDGFWJI-UHFFFAOYSA-N
XLogP3.30
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.16
LogP ≤ 53.30
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

4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109471818
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
3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110975352
3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111340420
3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111692915
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CID 109473956
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CID 111901802
N-methyl-3-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111987971
N-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109472510
N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide
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3-bromo-N-dodecylbenzamide
CID 603918

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The IUPAC name of 3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide (CID 109473012) is 3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for 3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for 3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide is C/N=C(/NCCCNC(=O)c1cccc(Br)c1)NCCC(F)(F)F.I.
What is the InChIKey of 3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The InChIKey is GIVIVYJSDGFWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N4O.HI/c1-20-14(23-9-6-15(17,18)19)22-8-3-7-21-13(24)11-4-2-5-12(16)10-11;/h2,4-5,10H,3,6-9H2,1H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of 3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide?
3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide has a molecular weight of 537.16 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 109473012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).