N-benzyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide

C21H26F2N4O — CID 111902301

IUPACN-benzyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCC(=O)N(CC)Cc1ccccc1
InChIInChI=1S/C21H26F2N4O/c1-3-24-21(25-13-17-12-18(22)10-11-19(17)23)26-14-20(28)27(4-2)15-16-8-6-5-7-9-16/h5-12H,3-4,13-15H2,1-2H3,(H2,24,25,26)
InChIKeyFBBTXIBVLHKJQN-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.07
Rot. Bonds8

About N-benzyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide

N-benzyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide (PubChem CID 111902301) has the molecular formula C21H26F2N4O and a molecular weight of 388.46 g/mol. Its IUPAC name is N-benzyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
PubChem CID111902301
Molecular FormulaC21H26F2N4O
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC NameN-benzyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCC(=O)N(CC)Cc1ccccc1
InChIInChI=1S/C21H26F2N4O/c1-3-24-21(25-13-17-12-18(22)10-11-19(17)23)26-14-20(28)27(4-2)15-16-8-6-5-7-9-16/h5-12H,3-4,13-15H2,1-2H3,(H2,24,25,26)
InChIKeyFBBTXIBVLHKJQN-UHFFFAOYSA-N
XLogP3.07
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-benzyl-N-ethyl-2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111217705
N-benzyl-2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
CID 111880987
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111902536
N-benzyl-N-ethyl-2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111251230
N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111903291
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111902535
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901969
N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111903290
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417142
2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine
CID 111903037
2-[(2,5-difluorophenyl)methyl]-1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
CID 111901981
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide?
The IUPAC name of N-benzyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide (CID 111902301) is N-benzyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide.
What is the SMILES notation for N-benzyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide?
The canonical SMILES for N-benzyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide is CCN/C(=N\Cc1cc(F)ccc1F)NCC(=O)N(CC)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide?
The InChIKey is FBBTXIBVLHKJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O/c1-3-24-21(25-13-17-12-18(22)10-11-19(17)23)26-14-20(28)27(4-2)15-16-8-6-5-7-9-16/h5-12H,3-4,13-15H2,1-2H3,(H2,24,25,26).
What are the key properties of N-benzyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide?
N-benzyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide has a molecular weight of 388.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide is sourced from PubChem (CID 111902301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).