N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide

C21H28FIN4O3 — CID 111683761

IUPACN-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(OC)cc1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C21H27FN4O3.HI/c1-15(29-19-7-5-4-6-18(19)22)14-26-21(23-2)25-13-12-24-20(27)16-8-10-17(28-3)11-9-16;/h4-11,15H,12-14H2,1-3H3,(H,24,27)(H2,23,25,26);1H
InChIKeyASQLZJKPLHLELM-UHFFFAOYSA-N
MW530.38 g/mol
LogP2.81
Rot. Bonds9

About N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide

N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide (PubChem CID 111683761) has the molecular formula C21H28FIN4O3 and a molecular weight of 530.38 g/mol. Its IUPAC name is N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
PubChem CID111683761
Molecular FormulaC21H28FIN4O3
Molecular Weight530.38 g/mol
Exact Mass530.12
IUPAC NameN-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(OC)cc1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C21H27FN4O3.HI/c1-15(29-19-7-5-4-6-18(19)22)14-26-21(23-2)25-13-12-24-20(27)16-8-10-17(28-3)11-9-16;/h4-11,15H,12-14H2,1-3H3,(H,24,27)(H2,23,25,26);1H
InChIKeyASQLZJKPLHLELM-UHFFFAOYSA-N
XLogP2.81
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.38
LogP ≤ 52.81
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

4-methoxy-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111682136
3-fluoro-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide;hydroiodide
CID 111683409
N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111685041
1-[2-(2-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494721
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494981
2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111682849
4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110977357
2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111682850
N-(2-amino-2-oxoethyl)-4-[[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111683671
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111502630
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111682703
1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111492876

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide (CID 111683761) is N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide is C/N=C(/NCCNC(=O)c1ccc(OC)cc1)NCC(C)Oc1ccccc1F.I.
What is the InChIKey of N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?
The InChIKey is ASQLZJKPLHLELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3.HI/c1-15(29-19-7-5-4-6-18(19)22)14-26-21(23-2)25-13-12-24-20(27)16-8-10-17(28-3)11-9-16;/h4-11,15H,12-14H2,1-3H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide?
N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide has a molecular weight of 530.38 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide is sourced from PubChem (CID 111683761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).