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

C21H26F2N4O3 — CID 111864674

IUPAC2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1cccc(CN/C(=N\C)NCc2ccccc2OC(F)F)c1
InChIInChI=1S/C21H26F2N4O3/c1-3-25-19(28)14-29-17-9-6-7-15(11-17)12-26-21(24-2)27-13-16-8-4-5-10-18(16)30-20(22)23/h4-11,20H,3,12-14H2,1-2H3,(H,25,28)(H2,24,26,27)
InChIKeyLEHSZNFOJUSAQF-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.67
Rot. Bonds10

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

2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide (PubChem CID 111864674) has the molecular formula C21H26F2N4O3 and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
PubChem CID111864674
Molecular FormulaC21H26F2N4O3
Molecular Weight420.46 g/mol
Exact Mass420.20
IUPAC Name2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1cccc(CN/C(=N\C)NCc2ccccc2OC(F)F)c1
InChIInChI=1S/C21H26F2N4O3/c1-3-25-19(28)14-29-17-9-6-7-15(11-17)12-26-21(24-2)27-13-16-8-4-5-10-18(16)30-20(22)23/h4-11,20H,3,12-14H2,1-2H3,(H,25,28)(H2,24,26,27)
InChIKeyLEHSZNFOJUSAQF-UHFFFAOYSA-N
XLogP2.67
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.67
H-Bond Donors ≤ 53
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

2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111865338
N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111265554
N-ethyl-2-[3-[[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111684177
2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111356936
3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111865562
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111866175
3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111865561
N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111685454
N-ethyl-2-[3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111235919
2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111998964
N-ethyl-2-[3-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111192611
N-ethyl-2-[3-[[[N'-methyl-N-(1-naphthalen-1-ylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111330328

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
The IUPAC name of 2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide (CID 111864674) is 2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide is CCNC(=O)COc1cccc(CN/C(=N\C)NCc2ccccc2OC(F)F)c1.
What is the InChIKey of 2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
The InChIKey is LEHSZNFOJUSAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3/c1-3-25-19(28)14-29-17-9-6-7-15(11-17)12-26-21(24-2)27-13-16-8-4-5-10-18(16)30-20(22)23/h4-11,20H,3,12-14H2,1-2H3,(H,25,28)(H2,24,26,27).
What are the key properties of 2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide has a molecular weight of 420.46 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide is sourced from PubChem (CID 111864674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).