2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide

C22H29FN4O3 — CID 111682850

IUPAC2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
SMILESC/N=C(\NCCNC(=O)Cc1ccc(F)cc1)NCC(C)Oc1ccccc1OC
InChIInChI=1S/C22H29FN4O3/c1-16(30-20-7-5-4-6-19(20)29-3)15-27-22(24-2)26-13-12-25-21(28)14-17-8-10-18(23)11-9-17/h4-11,16H,12-15H2,1-3H3,(H,25,28)(H2,24,26,27)
InChIKeyXGHKYDACCCJCNZ-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.13
Rot. Bonds10

About 2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide

2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide (PubChem CID 111682850) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
PubChem CID111682850
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Name2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
SMILESC/N=C(\NCCNC(=O)Cc1ccc(F)cc1)NCC(C)Oc1ccccc1OC
InChIInChI=1S/C22H29FN4O3/c1-16(30-20-7-5-4-6-19(20)29-3)15-27-22(24-2)26-13-12-25-21(28)14-17-8-10-18(23)11-9-17/h4-11,16H,12-15H2,1-3H3,(H,25,28)(H2,24,26,27)
InChIKeyXGHKYDACCCJCNZ-UHFFFAOYSA-N
XLogP2.13
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.13
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'}

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Related Compounds

2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111682849
4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111682136
N-(2-methoxyethyl)-2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111683041
3-fluoro-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide;hydroiodide
CID 111683409
1-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111494446
2-cyclohexyl-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111683061
1-[2-[benzyl(methyl)amino]ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111683108
1-butyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111502959
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682884
1-(5-methoxypentyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682876
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111503327
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682413

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide (CID 111682850) is 2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide is C/N=C(\NCCNC(=O)Cc1ccc(F)cc1)NCC(C)Oc1ccccc1OC.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
The InChIKey is XGHKYDACCCJCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-16(30-20-7-5-4-6-19(20)29-3)15-27-22(24-2)26-13-12-25-21(28)14-17-8-10-18(23)11-9-17/h4-11,16H,12-15H2,1-3H3,(H,25,28)(H2,24,26,27).
What are the key properties of 2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide?
2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide has a molecular weight of 416.50 g/mol, XLogP of 2.13, 10 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-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide is sourced from PubChem (CID 111682850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).