2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide

C20H25F2IN4O2 — CID 111865989

IUPAC2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCc1ccccc1)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C20H24F2N4O2.HI/c1-23-20(25-13-16-9-5-6-10-17(16)28-19(21)22)26-14-18(27)24-12-11-15-7-3-2-4-8-15;/h2-10,19H,11-14H2,1H3,(H,24,27)(H2,23,25,26);1H
InChIKeyVBXWHSNBCZFBRO-UHFFFAOYSA-N
MW518.35 g/mol
LogP2.93
Rot. Bonds9

About 2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide

2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide (PubChem CID 111865989) has the molecular formula C20H25F2IN4O2 and a molecular weight of 518.35 g/mol. Its IUPAC name is 2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
PubChem CID111865989
Molecular FormulaC20H25F2IN4O2
Molecular Weight518.35 g/mol
Exact Mass518.10
IUPAC Name2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCc1ccccc1)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C20H24F2N4O2.HI/c1-23-20(25-13-16-9-5-6-10-17(16)28-19(21)22)26-14-18(27)24-12-11-15-7-3-2-4-8-15;/h2-10,19H,11-14H2,1H3,(H,24,27)(H2,23,25,26);1H
InChIKeyVBXWHSNBCZFBRO-UHFFFAOYSA-N
XLogP2.93
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.35
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135344
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229285
N-[4-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111865032
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111865264
N-cyclohexyl-2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111865007
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111865272
2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111889954
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111865561
2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111686397
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111866175

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide (CID 111865989) is 2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)NCCc1ccccc1)NCc1ccccc1OC(F)F.I.
What is the InChIKey of 2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The InChIKey is VBXWHSNBCZFBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O2.HI/c1-23-20(25-13-16-9-5-6-10-17(16)28-19(21)22)26-14-18(27)24-12-11-15-7-3-2-4-8-15;/h2-10,19H,11-14H2,1H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of 2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide has a molecular weight of 518.35 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111865989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).