3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

C18H20BrF2IN4O — CID 111901802

IUPAC3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccc(Br)c1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C18H19BrF2N4O.HI/c1-22-18(25-11-13-10-15(20)5-6-16(13)21)24-8-7-23-17(26)12-3-2-4-14(19)9-12;/h2-6,9-10H,7-8,11H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyRMUHQTCTGOSXLK-UHFFFAOYSA-N
MW553.19 g/mol
LogP3.44
Rot. Bonds6

About 3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111901802) has the molecular formula C18H20BrF2IN4O and a molecular weight of 553.19 g/mol. Its IUPAC name is 3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111901802
Molecular FormulaC18H20BrF2IN4O
Molecular Weight553.19 g/mol
Exact Mass551.98
IUPAC Name3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccc(Br)c1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C18H19BrF2N4O.HI/c1-22-18(25-11-13-10-15(20)5-6-16(13)21)24-8-7-23-17(26)12-3-2-4-14(19)9-12;/h2-6,9-10H,7-8,11H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyRMUHQTCTGOSXLK-UHFFFAOYSA-N
XLogP3.44
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.19
LogP ≤ 53.44
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-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111901758
3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111878496
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111901474
3-[2-[[N-[(5-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632907
3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110975352
3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111692915
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111902137
N-(5-bromo-2-methylphenyl)-2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111902116
1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine
CID 111902871
3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide
CID 111128775
3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109473012
2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111902642

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111901802) is 3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCNC(=O)c1cccc(Br)c1)NCc1cc(F)ccc1F.I.
What is the InChIKey of 3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is RMUHQTCTGOSXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF2N4O.HI/c1-22-18(25-11-13-10-15(20)5-6-16(13)21)24-8-7-23-17(26)12-3-2-4-14(19)9-12;/h2-6,9-10H,7-8,11H2,1H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of 3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 553.19 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111901802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).