3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide

C15H24FIN4O — CID 111265868

IUPAC3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCC(C)(C)C(N)=O.I
InChIInChI=1S/C15H23FN4O.HI/c1-4-18-14(20-10-15(2,3)13(17)21)19-9-11-7-5-6-8-12(11)16;/h5-8H,4,9-10H2,1-3H3,(H2,17,21)(H2,18,19,20);1H
InChIKeyQQPMJFTVXHJLSI-UHFFFAOYSA-N
MW422.29 g/mol
LogP2.01
Rot. Bonds6

About 3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide

3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111265868) has the molecular formula C15H24FIN4O and a molecular weight of 422.29 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111265868
Molecular FormulaC15H24FIN4O
Molecular Weight422.29 g/mol
Exact Mass422.10
IUPAC Name3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCC(C)(C)C(N)=O.I
InChIInChI=1S/C15H23FN4O.HI/c1-4-18-14(20-10-15(2,3)13(17)21)19-9-11-7-5-6-8-12(11)16;/h5-8H,4,9-10H2,1-3H3,(H2,17,21)(H2,18,19,20);1H
InChIKeyQQPMJFTVXHJLSI-UHFFFAOYSA-N
XLogP2.01
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 52.01
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

3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111636497
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111174028
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide
CID 110954727
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]guanidine
CID 111783637
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362
5-[[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908382
4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111264972
3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111893197
2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111265729
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111265524
2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111265338
3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111250513

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide (CID 111265868) is 3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\Cc1ccccc1F)NCC(C)(C)C(N)=O.I.
What is the InChIKey of 3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is QQPMJFTVXHJLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4O.HI/c1-4-18-14(20-10-15(2,3)13(17)21)19-9-11-7-5-6-8-12(11)16;/h5-8H,4,9-10H2,1-3H3,(H2,17,21)(H2,18,19,20);1H.
What are the key properties of 3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide?
3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 422.29 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111265868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).