1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

C18H30FIN4O — CID 111681903

IUPAC1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCN(CCN/C(=N\C)NCC(C)Oc1cccc(F)c1)C1CC1.I
InChIInChI=1S/C18H29FN4O.HI/c1-4-23(16-8-9-16)11-10-21-18(20-3)22-13-14(2)24-17-7-5-6-15(19)12-17;/h5-7,12,14,16H,4,8-11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyKNOCWRLYXWSYDG-UHFFFAOYSA-N
MW464.37 g/mol
LogP2.86
Rot. Bonds9

About 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111681903) has the molecular formula C18H30FIN4O and a molecular weight of 464.37 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111681903
Molecular FormulaC18H30FIN4O
Molecular Weight464.37 g/mol
Exact Mass464.14
IUPAC Name1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCN(CCN/C(=N\C)NCC(C)Oc1cccc(F)c1)C1CC1.I
InChIInChI=1S/C18H29FN4O.HI/c1-4-23(16-8-9-16)11-10-21-18(20-3)22-13-14(2)24-17-7-5-6-15(19)12-17;/h5-7,12,14,16H,4,8-11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyKNOCWRLYXWSYDG-UHFFFAOYSA-N
XLogP2.86
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111680063
1-[3-(dimethylamino)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681479
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682003
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111680897
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111395753
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682004
1-cyclopentyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111495739
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904
1-[2-(3-fluorophenoxy)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111681765
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111681420
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475845
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111681903) is 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is CCN(CCN/C(=N\C)NCC(C)Oc1cccc(F)c1)C1CC1.I.
What is the InChIKey of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is KNOCWRLYXWSYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O.HI/c1-4-23(16-8-9-16)11-10-21-18(20-3)22-13-14(2)24-17-7-5-6-15(19)12-17;/h5-7,12,14,16H,4,8-11,13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 464.37 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111681903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).