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

C20H26FIN4O3 — CID 111679515

IUPACN-(3-fluorophenyl)-2-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1cccc(F)c1)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C20H25FN4O3.HI/c1-14(28-18-9-5-8-17(11-18)27-3)12-23-20(22-2)24-13-19(26)25-16-7-4-6-15(21)10-16;/h4-11,14H,12-13H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyIXFRXPYFPVIXTI-UHFFFAOYSA-N
MW516.36 g/mol
LogP3.02
Rot. Bonds8

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

N-(3-fluorophenyl)-2-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111679515) has the molecular formula C20H26FIN4O3 and a molecular weight of 516.36 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111679515
Molecular FormulaC20H26FIN4O3
Molecular Weight516.36 g/mol
Exact Mass516.10
IUPAC NameN-(3-fluorophenyl)-2-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)Nc1cccc(F)c1)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C20H25FN4O3.HI/c1-14(28-18-9-5-8-17(11-18)27-3)12-23-20(22-2)24-13-19(26)25-16-7-4-6-15(21)10-16;/h4-11,14H,12-13H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyIXFRXPYFPVIXTI-UHFFFAOYSA-N
XLogP3.02
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.36
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111684425
N-(3-fluorophenyl)-2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetamide
CID 111343175
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111680931
N-(3-fluorophenyl)-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110977956
methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111681647
N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111681760
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494985
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904
2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111680578
1-[2-(2-methoxyethoxy)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679931
3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111679911

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(3-fluorophenyl)-2-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111679515) is N-(3-fluorophenyl)-2-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCC(=O)Nc1cccc(F)c1)NCC(C)Oc1cccc(OC)c1.I.
What is the InChIKey of N-(3-fluorophenyl)-2-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is IXFRXPYFPVIXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3.HI/c1-14(28-18-9-5-8-17(11-18)27-3)12-23-20(22-2)24-13-19(26)25-16-7-4-6-15(21)10-16;/h4-11,14H,12-13H2,1-3H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of N-(3-fluorophenyl)-2-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-(3-fluorophenyl)-2-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 516.36 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111679515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).