methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate

C14H18Cl3N3O3 — CID 109464366

IUPACmethyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate
SMILESC/N=C(/NCCOc1c(Cl)cc(Cl)cc1Cl)NCCC(=O)OC
InChIInChI=1S/C14H18Cl3N3O3/c1-18-14(19-4-3-12(21)22-2)20-5-6-23-13-10(16)7-9(15)8-11(13)17/h7-8H,3-6H2,1-2H3,(H2,18,19,20)
InChIKeyIJUNYNBCNIWGFR-UHFFFAOYSA-N
MW382.68 g/mol
LogP2.75
Rot. Bonds7

About methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate

methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate (PubChem CID 109464366) has the molecular formula C14H18Cl3N3O3 and a molecular weight of 382.68 g/mol. Its IUPAC name is methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate
PubChem CID109464366
Molecular FormulaC14H18Cl3N3O3
Molecular Weight382.68 g/mol
Exact Mass381.04
IUPAC Namemethyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate
SMILESC/N=C(/NCCOc1c(Cl)cc(Cl)cc1Cl)NCCC(=O)OC
InChIInChI=1S/C14H18Cl3N3O3/c1-18-14(19-4-3-12(21)22-2)20-5-6-23-13-10(16)7-9(15)8-11(13)17/h7-8H,3-6H2,1-2H3,(H2,18,19,20)
InChIKeyIJUNYNBCNIWGFR-UHFFFAOYSA-N
XLogP2.75
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.68
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 109464279
2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide
CID 109464234
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464291
1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464313
N,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 109464273
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111197790
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111197789
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464252
N-methyl-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109464223
2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464450
N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109464429
methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111371923

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate (CID 109464366) is methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate is C/N=C(/NCCOc1c(Cl)cc(Cl)cc1Cl)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate?
The InChIKey is IJUNYNBCNIWGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3N3O3/c1-18-14(19-4-3-12(21)22-2)20-5-6-23-13-10(16)7-9(15)8-11(13)17/h7-8H,3-6H2,1-2H3,(H2,18,19,20).
What are the key properties of methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate?
methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate has a molecular weight of 382.68 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate is sourced from PubChem (CID 109464366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).