2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C21H26F2N4O3 — CID 110045951

IUPAC2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(OC(F)F)c(CN/C(=N/Cc2ccccc2)NCC(=O)N(C)C)c1
InChIInChI=1S/C21H26F2N4O3/c1-27(2)19(28)14-26-21(24-12-15-7-5-4-6-8-15)25-13-16-11-17(29-3)9-10-18(16)30-20(22)23/h4-11,20H,12-14H2,1-3H3,(H2,24,25,26)
InChIKeyFSTCETZKYVSJDG-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.62
Rot. Bonds9

About 2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110045951) has the molecular formula C21H26F2N4O3 and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110045951
Molecular FormulaC21H26F2N4O3
Molecular Weight420.46 g/mol
Exact Mass420.20
IUPAC Name2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(OC(F)F)c(CN/C(=N/Cc2ccccc2)NCC(=O)N(C)C)c1
InChIInChI=1S/C21H26F2N4O3/c1-27(2)19(28)14-26-21(24-12-15-7-5-4-6-8-15)25-13-16-11-17(29-3)9-10-18(16)30-20(22)23/h4-11,20H,12-14H2,1-3H3,(H2,24,25,26)
InChIKeyFSTCETZKYVSJDG-UHFFFAOYSA-N
XLogP2.62
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.62
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

2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045977
2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045958
2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045993
2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045994
2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035128
2-[[N'-[(3-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769992
2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364411
2-[[N'-[(4-methoxyphenyl)methyl]-N-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110046131
2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045922
2-[[N'-benzyl-N-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111641258
2-[[N'-[(4-methoxyphenyl)methyl]-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036221
2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364679

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110045951) is 2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is COc1ccc(OC(F)F)c(CN/C(=N/Cc2ccccc2)NCC(=O)N(C)C)c1.
What is the InChIKey of 2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is FSTCETZKYVSJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3/c1-27(2)19(28)14-26-21(24-12-15-7-5-4-6-8-15)25-13-16-11-17(29-3)9-10-18(16)30-20(22)23/h4-11,20H,12-14H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 420.46 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110045951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).