N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

C18H30FIN4O2 — CID 111685041

IUPACN-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C18H29FN4O2.HI/c1-13(25-15-9-7-6-8-14(15)19)12-23-17(20-5)22-11-10-21-16(24)18(2,3)4;/h6-9,13H,10-12H2,1-5H3,(H,21,24)(H2,20,22,23);1H
InChIKeyRBPUBFHLQZVOAJ-UHFFFAOYSA-N
MW480.37 g/mol
LogP2.54
Rot. Bonds7

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

N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111685041) has the molecular formula C18H30FIN4O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111685041
Molecular FormulaC18H30FIN4O2
Molecular Weight480.37 g/mol
Exact Mass480.14
IUPAC NameN-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C18H29FN4O2.HI/c1-13(25-15-9-7-6-8-14(15)19)12-23-17(20-5)22-11-10-21-16(24)18(2,3)4;/h6-9,13H,10-12H2,1-5H3,(H,21,24)(H2,20,22,23);1H
InChIKeyRBPUBFHLQZVOAJ-UHFFFAOYSA-N
XLogP2.54
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[2-[[N-[2-(2-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111999592
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494981
N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111683761
1-[2-(2-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494721
1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111492876
tert-butyl N-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111687133
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111685023
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111501906
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111685032
3-fluoro-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide;hydroiodide
CID 111683409
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111684171
1-[2-(2-fluorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111502172

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (CID 111685041) is N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)(C)C)NCC(C)Oc1ccccc1F.I.
What is the InChIKey of N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is RBPUBFHLQZVOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O2.HI/c1-13(25-15-9-7-6-8-14(15)19)12-23-17(20-5)22-11-10-21-16(24)18(2,3)4;/h6-9,13H,10-12H2,1-5H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 480.37 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111685041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).