methyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide

C15H23FIN3O2 — CID 111853503

IUPACmethyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
SMILESC/N=C(/NCc1ccc(F)c(C)c1)NCC(C)C(=O)OC.I
InChIInChI=1S/C15H22FN3O2.HI/c1-10-7-12(5-6-13(10)16)9-19-15(17-3)18-8-11(2)14(20)21-4;/h5-7,11H,8-9H2,1-4H3,(H2,17,18,19);1H
InChIKeyACZVECPXXMDUGB-UHFFFAOYSA-N
MW423.27 g/mol
LogP2.23
Rot. Bonds5

About methyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide (PubChem CID 111853503) has the molecular formula C15H23FIN3O2 and a molecular weight of 423.27 g/mol. Its IUPAC name is methyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
PubChem CID111853503
Molecular FormulaC15H23FIN3O2
Molecular Weight423.27 g/mol
Exact Mass423.08
IUPAC Namemethyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
SMILESC/N=C(/NCc1ccc(F)c(C)c1)NCC(C)C(=O)OC.I
InChIInChI=1S/C15H22FN3O2.HI/c1-10-7-12(5-6-13(10)16)9-19-15(17-3)18-8-11(2)14(20)21-4;/h5-7,11H,8-9H2,1-4H3,(H2,17,18,19);1H
InChIKeyACZVECPXXMDUGB-UHFFFAOYSA-N
XLogP2.23
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111845887
methyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111245474
methyl 3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111853611
1-[2-(diethylamino)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853761
N-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111852949
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232004
4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111853006
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine
CID 111714104
1-[(4-fluoro-3-methylphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893194
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111854285
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide (CID 111853503) is methyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide is C/N=C(/NCc1ccc(F)c(C)c1)NCC(C)C(=O)OC.I.
What is the InChIKey of methyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is ACZVECPXXMDUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2.HI/c1-10-7-12(5-6-13(10)16)9-19-15(17-3)18-8-11(2)14(20)21-4;/h5-7,11H,8-9H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of methyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 423.27 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 111853503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).