2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide

C19H33FIN5O2 — CID 111652307

IUPAC2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)Cc1ccc(F)cc1)NCCN(C)CCCOC.I
InChIInChI=1S/C19H32FN5O2.HI/c1-21-19(24-11-13-25(2)12-4-14-27-3)23-10-9-22-18(26)15-16-5-7-17(20)8-6-16;/h5-8H,4,9-15H2,1-3H3,(H,22,26)(H2,21,23,24);1H
InChIKeyIDLQHFKOPUIOET-UHFFFAOYSA-N
MW509.41 g/mol
LogP1.24
Rot. Bonds12

About 2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide

2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111652307) has the molecular formula C19H33FIN5O2 and a molecular weight of 509.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID111652307
Molecular FormulaC19H33FIN5O2
Molecular Weight509.41 g/mol
Exact Mass509.17
IUPAC Name2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)Cc1ccc(F)cc1)NCCN(C)CCCOC.I
InChIInChI=1S/C19H32FN5O2.HI/c1-21-19(24-11-13-25(2)12-4-14-27-3)23-10-9-22-18(26)15-16-5-7-17(20)8-6-16;/h5-8H,4,9-15H2,1-3H3,(H,22,26)(H2,21,23,24);1H
InChIKeyIDLQHFKOPUIOET-UHFFFAOYSA-N
XLogP1.24
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.41
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650895
2-[(4-fluorophenyl)methyl]-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111650941
1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111228804
methyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111650355
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652249
1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652377
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650761
N-[4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111653524
2-chloro-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111652197
4-bromo-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111651244
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650910
ethyl 4-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111650977

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111652307) is 2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide is C/N=C(/NCCNC(=O)Cc1ccc(F)cc1)NCCN(C)CCCOC.I.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is IDLQHFKOPUIOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FN5O2.HI/c1-21-19(24-11-13-25(2)12-4-14-27-3)23-10-9-22-18(26)15-16-5-7-17(20)8-6-16;/h5-8H,4,9-15H2,1-3H3,(H,22,26)(H2,21,23,24);1H.
What are the key properties of 2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 509.41 g/mol, XLogP of 1.24, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111652307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).