3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

C15H24BrIN4O2 — CID 110975352

IUPAC3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCOC)NCCNC(=O)c1cccc(Br)c1.I
InChIInChI=1S/C15H23BrN4O2.HI/c1-17-15(19-7-4-10-22-2)20-9-8-18-14(21)12-5-3-6-13(16)11-12;/h3,5-6,11H,4,7-10H2,1-2H3,(H,18,21)(H2,17,19,20);1H
InChIKeyWXOHHNHBSVPHTM-UHFFFAOYSA-N
MW499.19 g/mol
LogP2.00
Rot. Bonds8

About 3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 110975352) has the molecular formula C15H24BrIN4O2 and a molecular weight of 499.19 g/mol. Its IUPAC name is 3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID110975352
Molecular FormulaC15H24BrIN4O2
Molecular Weight499.19 g/mol
Exact Mass498.01
IUPAC Name3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCOC)NCCNC(=O)c1cccc(Br)c1.I
InChIInChI=1S/C15H23BrN4O2.HI/c1-17-15(19-7-4-10-22-2)20-9-8-18-14(21)12-5-3-6-13(16)11-12;/h3,5-6,11H,4,7-10H2,1-2H3,(H,18,21)(H2,17,19,20);1H
InChIKeyWXOHHNHBSVPHTM-UHFFFAOYSA-N
XLogP2.00
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.19
LogP ≤ 52.00
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

3-methoxy-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110974306
3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111692915
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
3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 111124588
3-bromo-N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111340420
3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111971956
4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110942711
3-bromo-N-[4-(3-methoxypropylcarbamoyl)phenyl]benzamide
CID 54790791
3-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052487
3-bromo-N-[3-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]propyl]benzamide
CID 111406385
3-bromo-N-[2-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111878496

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 110975352) is 3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCCOC)NCCNC(=O)c1cccc(Br)c1.I.
What is the InChIKey of 3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is WXOHHNHBSVPHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O2.HI/c1-17-15(19-7-4-10-22-2)20-9-8-18-14(21)12-5-3-6-13(16)11-12;/h3,5-6,11H,4,7-10H2,1-2H3,(H,18,21)(H2,17,19,20);1H.
What are the key properties of 3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 499.19 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 110975352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).