2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide

C20H26FIN4O — CID 111265338

IUPAC2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCC(=O)NCCc1ccccc1.I
InChIInChI=1S/C20H25FN4O.HI/c1-2-22-20(24-14-17-10-6-7-11-18(17)21)25-15-19(26)23-13-12-16-8-4-3-5-9-16;/h3-11H,2,12-15H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyRBARQGVZPVIOBZ-UHFFFAOYSA-N
MW484.36 g/mol
LogP2.86
Rot. Bonds8

About 2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide

2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide (PubChem CID 111265338) has the molecular formula C20H26FIN4O and a molecular weight of 484.36 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
PubChem CID111265338
Molecular FormulaC20H26FIN4O
Molecular Weight484.36 g/mol
Exact Mass484.11
IUPAC Name2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCC(=O)NCCc1ccccc1.I
InChIInChI=1S/C20H25FN4O.HI/c1-2-22-20(24-14-17-10-6-7-11-18(17)21)25-15-19(26)23-13-12-16-8-4-3-5-9-16;/h3-11H,2,12-15H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyRBARQGVZPVIOBZ-UHFFFAOYSA-N
XLogP2.86
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111362450
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265832
2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 110954236
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111183486
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111265331
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111871388
3-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633984
2-[bis(ethylamino)methylideneamino]-N-(2-phenylethyl)acetamide
CID 110930238
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264928
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362
2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111175574
N-ethyl-4-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111363002

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide (CID 111265338) is 2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide is CCN/C(=N\Cc1ccccc1F)NCC(=O)NCCc1ccccc1.I.
What is the InChIKey of 2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
The InChIKey is RBARQGVZPVIOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O.HI/c1-2-22-20(24-14-17-10-6-7-11-18(17)21)25-15-19(26)23-13-12-16-8-4-3-5-9-16;/h3-11H,2,12-15H2,1H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of 2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide?
2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide has a molecular weight of 484.36 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide is sourced from PubChem (CID 111265338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).