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

C18H30FIN4O — CID 111680897

IUPAC1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(C)Oc1cccc(F)c1)NCC(C1CC1)N(C)C.I
InChIInChI=1S/C18H29FN4O.HI/c1-13(24-16-7-5-6-15(19)10-16)11-21-18(20-2)22-12-17(23(3)4)14-8-9-14;/h5-7,10,13-14,17H,8-9,11-12H2,1-4H3,(H2,20,21,22);1H
InChIKeySWAOXJHIQFXQEV-UHFFFAOYSA-N
MW464.37 g/mol
LogP2.72
Rot. Bonds8

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

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111680897) has the molecular formula C18H30FIN4O and a molecular weight of 464.37 g/mol. Its IUPAC name is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111680897
Molecular FormulaC18H30FIN4O
Molecular Weight464.37 g/mol
Exact Mass464.14
IUPAC Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(C)Oc1cccc(F)c1)NCC(C1CC1)N(C)C.I
InChIInChI=1S/C18H29FN4O.HI/c1-13(24-16-7-5-6-15(19)10-16)11-21-18(20-2)22-12-17(23(3)4)14-8-9-14;/h5-7,10,13-14,17H,8-9,11-12H2,1-4H3,(H2,20,21,22);1H
InChIKeySWAOXJHIQFXQEV-UHFFFAOYSA-N
XLogP2.72
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 52.72
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-cyclopentyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111495739
1-[3-(dimethylamino)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681479
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681903
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111680931
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681899
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 109404405
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682003
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682034
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682004

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111680897) is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(/NCC(C)Oc1cccc(F)c1)NCC(C1CC1)N(C)C.I.
What is the InChIKey of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is SWAOXJHIQFXQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O.HI/c1-13(24-16-7-5-6-15(19)10-16)11-21-18(20-2)22-12-17(23(3)4)14-8-9-14;/h5-7,10,13-14,17H,8-9,11-12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 464.37 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111680897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).