3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide

C17H29FIN3O — CID 111307415

IUPAC3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC(C)C)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C17H28FN3O.HI/c1-5-19-17(20-11-6-12-22-14(2)3)21(4)13-15-7-9-16(18)10-8-15;/h7-10,14H,5-6,11-13H2,1-4H3,(H,19,20);1H
InChIKeyBYMUVJYDYGMGAQ-UHFFFAOYSA-N
MW437.34 g/mol
LogP3.66
Rot. Bonds8

About 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide

3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide (PubChem CID 111307415) has the molecular formula C17H29FIN3O and a molecular weight of 437.34 g/mol. Its IUPAC name is 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
PubChem CID111307415
Molecular FormulaC17H29FIN3O
Molecular Weight437.34 g/mol
Exact Mass437.13
IUPAC Name3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC(C)C)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C17H28FN3O.HI/c1-5-19-17(20-11-6-12-22-14(2)3)21(4)13-15-7-9-16(18)10-8-15;/h7-10,14H,5-6,11-13H2,1-4H3,(H,19,20);1H
InChIKeyBYMUVJYDYGMGAQ-UHFFFAOYSA-N
XLogP3.66
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-ethyl-1-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 111306903
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111307457
3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine
CID 111307732
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methylguanidine;hydroiodide
CID 111307093
N-[2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111306635
2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307935
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111307280
2-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111306778
2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271274
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111287830
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine
CID 111307290
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307939

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide (CID 111307415) is 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide is CCN/C(=N\CCCOC(C)C)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The InChIKey is BYMUVJYDYGMGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O.HI/c1-5-19-17(20-11-6-12-22-14(2)3)21(4)13-15-7-9-16(18)10-8-15;/h7-10,14H,5-6,11-13H2,1-4H3,(H,19,20);1H.
What are the key properties of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide has a molecular weight of 437.34 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111307415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).