methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide

C15H22BrFIN3O2 — CID 111604277

IUPACmethyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(/NCCCc1ccc(Br)cc1F)NCCC(=O)OC.I
InChIInChI=1S/C15H21BrFN3O2.HI/c1-18-15(20-9-7-14(21)22-2)19-8-3-4-11-5-6-12(16)10-13(11)17;/h5-6,10H,3-4,7-9H2,1-2H3,(H2,18,19,20);1H
InChIKeyCAWRDKVBGPAHHS-UHFFFAOYSA-N
MW502.17 g/mol
LogP2.87
Rot. Bonds7

About methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide

methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111604277) has the molecular formula C15H22BrFIN3O2 and a molecular weight of 502.17 g/mol. Its IUPAC name is methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111604277
Molecular FormulaC15H22BrFIN3O2
Molecular Weight502.17 g/mol
Exact Mass500.99
IUPAC Namemethyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(/NCCCc1ccc(Br)cc1F)NCCC(=O)OC.I
InChIInChI=1S/C15H21BrFN3O2.HI/c1-18-15(20-9-7-14(21)22-2)19-8-3-4-11-5-6-12(16)10-13(11)17;/h5-6,10H,3-4,7-9H2,1-2H3,(H2,18,19,20);1H
InChIKeyCAWRDKVBGPAHHS-UHFFFAOYSA-N
XLogP2.87
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.17
LogP ≤ 52.87
H-Bond Donors ≤ 52
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

methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111604278
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111604122
3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111604248
N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111604302
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111604417
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111792013
methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111720533
1-[(4-bromo-2-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111547979
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111604380
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111604274
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111604176
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111604258

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (CID 111604277) is methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is C/N=C(/NCCCc1ccc(Br)cc1F)NCCC(=O)OC.I.
What is the InChIKey of methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is CAWRDKVBGPAHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3O2.HI/c1-18-15(20-9-7-14(21)22-2)19-8-3-4-11-5-6-12(16)10-13(11)17;/h5-6,10H,3-4,7-9H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 502.17 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111604277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).