methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate

C14H19F2N3O3 — CID 111865272

IUPACmethyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)NCc1ccccc1OC(F)F
InChIInChI=1S/C14H19F2N3O3/c1-17-14(18-8-7-12(20)21-2)19-9-10-5-3-4-6-11(10)22-13(15)16/h3-6,13H,7-9H2,1-2H3,(H2,17,18,19)
InChIKeyVBVHHLCVMYXXFS-UHFFFAOYSA-N
MW315.32 g/mol
LogP1.52
Rot. Bonds7

About methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate

methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate (PubChem CID 111865272) has the molecular formula C14H19F2N3O3 and a molecular weight of 315.32 g/mol. Its IUPAC name is methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
PubChem CID111865272
Molecular FormulaC14H19F2N3O3
Molecular Weight315.32 g/mol
Exact Mass315.14
IUPAC Namemethyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)NCc1ccccc1OC(F)F
InChIInChI=1S/C14H19F2N3O3/c1-17-14(18-8-7-12(20)21-2)19-9-10-5-3-4-6-11(10)22-13(15)16/h3-6,13H,7-9H2,1-2H3,(H2,17,18,19)
InChIKeyVBVHHLCVMYXXFS-UHFFFAOYSA-N
XLogP1.52
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
methyl 3-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111847884
ethyl 4-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111865993
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111865492
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976476
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111866418
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135344
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111865004
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine
CID 111865982
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000000
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179773

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate (CID 111865272) is methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC)NCc1ccccc1OC(F)F.
What is the InChIKey of methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate?
The InChIKey is VBVHHLCVMYXXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O3/c1-17-14(18-8-7-12(20)21-2)19-9-10-5-3-4-6-11(10)22-13(15)16/h3-6,13H,7-9H2,1-2H3,(H2,17,18,19).
What are the key properties of methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate?
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate has a molecular weight of 315.32 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate is sourced from PubChem (CID 111865272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).