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

C22H30FIN4O3 — CID 109460435

IUPAC2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)Cc1ccc(F)cc1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C22H29FN4O3.HI/c1-24-22(27-19-5-3-6-20(16-19)30-14-4-13-29-2)26-12-11-25-21(28)15-17-7-9-18(23)10-8-17;/h3,5-10,16H,4,11-15H2,1-2H3,(H,25,28)(H2,24,26,27);1H
InChIKeyPNASRXLTQQJKHR-UHFFFAOYSA-N
MW544.41 g/mol
LogP3.21
Rot. Bonds11

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

2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 109460435) has the molecular formula C22H30FIN4O3 and a molecular weight of 544.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID109460435
Molecular FormulaC22H30FIN4O3
Molecular Weight544.41 g/mol
Exact Mass544.13
IUPAC Name2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)Cc1ccc(F)cc1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C22H29FN4O3.HI/c1-24-22(27-19-5-3-6-20(16-19)30-14-4-13-29-2)26-12-11-25-21(28)15-17-7-9-18(23)10-8-17;/h3,5-10,16H,4,11-15H2,1-2H3,(H,25,28)(H2,24,26,27);1H
InChIKeyPNASRXLTQQJKHR-UHFFFAOYSA-N
XLogP3.21
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.41
LogP ≤ 53.21
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-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462128
1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461043
4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109461855
1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460673
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109461516
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109461091
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109460765
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
N-(3-ethylphenyl)-2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 109461173
1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 109460435) is 2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide is C/N=C(\NCCNC(=O)Cc1ccc(F)cc1)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is PNASRXLTQQJKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3.HI/c1-24-22(27-19-5-3-6-20(16-19)30-14-4-13-29-2)26-12-11-25-21(28)15-17-7-9-18(23)10-8-17;/h3,5-10,16H,4,11-15H2,1-2H3,(H,25,28)(H2,24,26,27);1H.
What are the key properties of 2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 544.41 g/mol, XLogP of 3.21, 11 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-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 109460435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).