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

C15H22FN3O2 — CID 111845887

IUPACmethyl 3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCC(C)C(=O)OC
InChIInChI=1S/C15H22FN3O2/c1-10-5-6-12(7-13(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)
InChIKeyJVVKZTXSHNRCFL-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.61
Rot. Bonds5

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

methyl 3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate (PubChem CID 111845887) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
PubChem CID111845887
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Namemethyl 3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCC(C)C(=O)OC
InChIInChI=1S/C15H22FN3O2/c1-10-5-6-12(7-13(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)
InChIKeyJVVKZTXSHNRCFL-UHFFFAOYSA-N
XLogP1.61
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.61
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'}

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Related Compounds

methyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111853503
methyl 2-methyl-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111245474
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111844521
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111847075
1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine
CID 111713848
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979148
1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 111844727
1-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235851
1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846686
methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111846420
methyl 2-methyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111872599
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111846772

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate (CID 111845887) is methyl 3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate is C/N=C(/NCc1ccc(C)c(F)c1)NCC(C)C(=O)OC.
What is the InChIKey of methyl 3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
The InChIKey is JVVKZTXSHNRCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-10-5-6-12(7-13(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).
What are the key properties of methyl 3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
methyl 3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate has a molecular weight of 295.36 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 111845887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).