2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C21H28FIN4O2 — CID 111502476

IUPAC2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(CN/C(=N/Cc1ccccc1)NCC(=O)N(C)C)Oc1ccccc1F.I
InChIInChI=1S/C21H27FN4O2.HI/c1-16(28-19-12-8-7-11-18(19)22)13-23-21(25-15-20(27)26(2)3)24-14-17-9-5-4-6-10-17;/h4-12,16H,13-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyLAIIVYUPFMLYJI-UHFFFAOYSA-N
MW514.38 g/mol
LogP3.03
Rot. Bonds8

About 2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111502476) has the molecular formula C21H28FIN4O2 and a molecular weight of 514.38 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111502476
Molecular FormulaC21H28FIN4O2
Molecular Weight514.38 g/mol
Exact Mass514.12
IUPAC Name2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(CN/C(=N/Cc1ccccc1)NCC(=O)N(C)C)Oc1ccccc1F.I
InChIInChI=1S/C21H27FN4O2.HI/c1-16(28-19-12-8-7-11-18(19)22)13-23-21(25-15-20(27)26(2)3)24-14-17-9-5-4-6-10-17;/h4-12,16H,13-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyLAIIVYUPFMLYJI-UHFFFAOYSA-N
XLogP3.03
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
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-[[N'-benzyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111502474
2-[[N-[2-(4-fluorophenoxy)propyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111979925
2-[[N'-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111753588
4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111684690
3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111684541
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111684316
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111684991
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111684319
2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954253
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111684515
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768575
2-[[(cyclohexylamino)-[2-(2-fluorophenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111502471

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111502476) is 2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CC(CN/C(=N/Cc1ccccc1)NCC(=O)N(C)C)Oc1ccccc1F.I.
What is the InChIKey of 2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is LAIIVYUPFMLYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2.HI/c1-16(28-19-12-8-7-11-18(19)22)13-23-21(25-15-20(27)26(2)3)24-14-17-9-5-4-6-10-17;/h4-12,16H,13-15H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 514.38 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111502476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).