2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide

C15H26FIN4O — CID 111087390

IUPAC2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/Cc1ccc(N(C)C)c(F)c1.I
InChIInChI=1S/C15H25FN4O.HI/c1-4-21-9-5-8-18-15(17)19-11-12-6-7-14(20(2)3)13(16)10-12;/h6-7,10H,4-5,8-9,11H2,1-3H3,(H3,17,18,19);1H
InChIKeyOPBMATHTCZTMOR-UHFFFAOYSA-N
MW424.30 g/mol
LogP2.34
Rot. Bonds8

About 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide

2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide (PubChem CID 111087390) has the molecular formula C15H26FIN4O and a molecular weight of 424.30 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
PubChem CID111087390
Molecular FormulaC15H26FIN4O
Molecular Weight424.30 g/mol
Exact Mass424.11
IUPAC Name2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/Cc1ccc(N(C)C)c(F)c1.I
InChIInChI=1S/C15H25FN4O.HI/c1-4-21-9-5-8-18-15(17)19-11-12-6-7-14(20(2)3)13(16)10-12;/h6-7,10H,4-5,8-9,11H2,1-3H3,(H3,17,18,19);1H
InChIKeyOPBMATHTCZTMOR-UHFFFAOYSA-N
XLogP2.34
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
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

2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-propylguanidine
CID 111087369
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111045687
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111025700
1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805029
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025701
1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111087420
1-(3-ethoxypropyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095723
2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 75364738
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111051753
2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine
CID 75364739
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926018
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643933

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide (CID 111087390) is 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide is CCOCCCN/C(N)=N/Cc1ccc(N(C)C)c(F)c1.I.
What is the InChIKey of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
The InChIKey is OPBMATHTCZTMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN4O.HI/c1-4-21-9-5-8-18-15(17)19-11-12-6-7-14(20(2)3)13(16)10-12;/h6-7,10H,4-5,8-9,11H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide has a molecular weight of 424.30 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111087390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).