3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C22H28FIN4O2 — CID 111556423

IUPAC3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)NCCNC(=O)c1ccc(C)c(F)c1.I
InChIInChI=1S/C22H27FN4O2.HI/c1-4-13-29-20-8-6-5-7-18(20)15-27-22(24-3)26-12-11-25-21(28)17-10-9-16(2)19(23)14-17;/h4-10,14H,1,11-13,15H2,2-3H3,(H,25,28)(H2,24,26,27);1H
InChIKeySSYQBRJMJHESBB-UHFFFAOYSA-N
MW526.39 g/mol
LogP3.41
Rot. Bonds9

About 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111556423) has the molecular formula C22H28FIN4O2 and a molecular weight of 526.39 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111556423
Molecular FormulaC22H28FIN4O2
Molecular Weight526.39 g/mol
Exact Mass526.12
IUPAC Name3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)NCCNC(=O)c1ccc(C)c(F)c1.I
InChIInChI=1S/C22H27FN4O2.HI/c1-4-13-29-20-8-6-5-7-18(20)15-27-22(24-3)26-12-11-25-21(28)17-10-9-16(2)19(23)14-17;/h4-10,14H,1,11-13,15H2,2-3H3,(H,25,28)(H2,24,26,27);1H
InChIKeySSYQBRJMJHESBB-UHFFFAOYSA-N
XLogP3.41
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.39
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111360816
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
3-fluoro-N-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
CID 111362993
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide
CID 111982892
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110971102
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine
CID 111982893
3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
CID 111231617
methyl 4-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111555172
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556627
N-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111556679
2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556867
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555724

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111556423) is 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C=CCOc1ccccc1CN/C(=N\C)NCCNC(=O)c1ccc(C)c(F)c1.I.
What is the InChIKey of 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is SSYQBRJMJHESBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2.HI/c1-4-13-29-20-8-6-5-7-18(20)15-27-22(24-3)26-12-11-25-21(28)17-10-9-16(2)19(23)14-17;/h4-10,14H,1,11-13,15H2,2-3H3,(H,25,28)(H2,24,26,27);1H.
What are the key properties of 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 526.39 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111556423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).