2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide

C19H23F2IN4O2 — CID 111684425

IUPAC2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1cccc(F)c1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C19H22F2N4O2.HI/c1-13(27-17-9-4-3-8-16(17)21)11-23-19(22-2)24-12-18(26)25-15-7-5-6-14(20)10-15;/h3-10,13H,11-12H2,1-2H3,(H,25,26)(H2,22,23,24);1H
InChIKeyHAYMJJBKTKBCAZ-UHFFFAOYSA-N
MW504.32 g/mol
LogP3.15
Rot. Bonds7

About 2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide

2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 111684425) has the molecular formula C19H23F2IN4O2 and a molecular weight of 504.32 g/mol. Its IUPAC name is 2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
PubChem CID111684425
Molecular FormulaC19H23F2IN4O2
Molecular Weight504.32 g/mol
Exact Mass504.08
IUPAC Name2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1cccc(F)c1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C19H22F2N4O2.HI/c1-13(27-17-9-4-3-8-16(17)21)11-23-19(22-2)24-12-18(26)25-15-7-5-6-14(20)10-15;/h3-10,13H,11-12H2,1-2H3,(H,25,26)(H2,22,23,24);1H
InChIKeyHAYMJJBKTKBCAZ-UHFFFAOYSA-N
XLogP3.15
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.32
LogP ≤ 53.15
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

N-(3-fluorophenyl)-2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111682864
N-(3-fluorophenyl)-2-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111679515
N-(3-fluorophenyl)-2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetamide
CID 111343175
N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110977956
N-(3-fluorophenyl)-2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111266863
2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111680578
N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]acetamide
CID 110948718
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111240744
N-(3-fluorophenyl)-2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110981152
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494981
2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110965527
N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111685041

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (CID 111684425) is 2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is C/N=C(/NCC(=O)Nc1cccc(F)c1)NCC(C)Oc1ccccc1F.I.
What is the InChIKey of 2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The InChIKey is HAYMJJBKTKBCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O2.HI/c1-13(27-17-9-4-3-8-16(17)21)11-23-19(22-2)24-12-18(26)25-15-7-5-6-14(20)10-15;/h3-10,13H,11-12H2,1-2H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of 2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 504.32 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111684425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).