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

C15H21BrF3IN4O — CID 109471818

IUPAC4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCNC(=O)c1ccc(Br)cc1)NCCC(F)(F)F.I
InChIInChI=1S/C15H20BrF3N4O.HI/c1-20-14(23-10-7-15(17,18)19)22-9-2-8-21-13(24)11-3-5-12(16)6-4-11;/h3-6H,2,7-10H2,1H3,(H,21,24)(H2,20,22,23);1H
InChIKeyPYIFDFFCIWCDKU-UHFFFAOYSA-N
MW537.16 g/mol
LogP3.30
Rot. Bonds7

About 4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide

4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide (PubChem CID 109471818) has the molecular formula C15H21BrF3IN4O and a molecular weight of 537.16 g/mol. Its IUPAC name is 4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
PubChem CID109471818
Molecular FormulaC15H21BrF3IN4O
Molecular Weight537.16 g/mol
Exact Mass535.99
IUPAC Name4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCNC(=O)c1ccc(Br)cc1)NCCC(F)(F)F.I
InChIInChI=1S/C15H20BrF3N4O.HI/c1-20-14(23-10-7-15(17,18)19)22-9-2-8-21-13(24)11-3-5-12(16)6-4-11;/h3-6H,2,7-10H2,1H3,(H,21,24)(H2,20,22,23);1H
InChIKeyPYIFDFFCIWCDKU-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

3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109473012
4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide
CID 111130074
4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111383899
N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109473956
4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110942711
4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide
CID 110917998
4-bromo-N-[3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111171178
4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111415873
3-methyl-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
CID 109471502
4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid
CID 114285440
4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111349836
4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide
CID 110969744

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The IUPAC name of 4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide (CID 109471818) is 4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for 4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for 4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide is C/N=C(/NCCCNC(=O)c1ccc(Br)cc1)NCCC(F)(F)F.I.
What is the InChIKey of 4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The InChIKey is PYIFDFFCIWCDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N4O.HI/c1-20-14(23-10-7-15(17,18)19)22-9-2-8-21-13(24)11-3-5-12(16)6-4-11;/h3-6H,2,7-10H2,1H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of 4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide?
4-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 4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 109471818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).