2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C15H23FIN5O2 — CID 111364702

IUPAC2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cccc(F)c1)NCC(=O)N(C)C.I
InChIInChI=1S/C15H22FN5O2.HI/c1-4-17-15(19-10-14(23)21(2)3)18-9-13(22)20-12-7-5-6-11(16)8-12;/h5-8H,4,9-10H2,1-3H3,(H,20,22)(H2,17,18,19);1H
InChIKeyLDLCEUYRQNQGBT-UHFFFAOYSA-N
MW451.28 g/mol
LogP1.03
Rot. Bonds6

About 2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111364702) has the molecular formula C15H23FIN5O2 and a molecular weight of 451.28 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111364702
Molecular FormulaC15H23FIN5O2
Molecular Weight451.28 g/mol
Exact Mass451.09
IUPAC Name2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1cccc(F)c1)NCC(=O)N(C)C.I
InChIInChI=1S/C15H22FN5O2.HI/c1-4-17-15(19-10-14(23)21(2)3)18-9-13(22)20-12-7-5-6-11(16)8-12;/h5-8H,4,9-10H2,1-3H3,(H,20,22)(H2,17,18,19);1H
InChIKeyLDLCEUYRQNQGBT-UHFFFAOYSA-N
XLogP1.03
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 51.03
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

2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110965529
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111247566
1-[[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570221
2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111001379
2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111692076
2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111693569
2-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111718868
2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110998660
2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111379924
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364792
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111902535
2-[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111675649

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111364702) is 2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1cccc(F)c1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is LDLCEUYRQNQGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN5O2.HI/c1-4-17-15(19-10-14(23)21(2)3)18-9-13(22)20-12-7-5-6-11(16)8-12;/h5-8H,4,9-10H2,1-3H3,(H,20,22)(H2,17,18,19);1H.
What are the key properties of 2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 451.28 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111364702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).