3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C15H26FIN4 — CID 111306512

IUPAC3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCN(C)CCN/C(=N\C)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C15H25FN4.HI/c1-5-19(3)11-10-18-15(17-2)20(4)12-13-6-8-14(16)9-7-13;/h6-9H,5,10-12H2,1-4H3,(H,17,18);1H
InChIKeyPIPBZDVNNMMXSC-UHFFFAOYSA-N
MW408.30 g/mol
LogP2.40
Rot. Bonds6

About 3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111306512) has the molecular formula C15H26FIN4 and a molecular weight of 408.30 g/mol. Its IUPAC name is 3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111306512
Molecular FormulaC15H26FIN4
Molecular Weight408.30 g/mol
Exact Mass408.12
IUPAC Name3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCN(C)CCN/C(=N\C)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C15H25FN4.HI/c1-5-19(3)11-10-18-15(17-2)20(4)12-13-6-8-14(16)9-7-13;/h6-9H,5,10-12H2,1-4H3,(H,17,18);1H
InChIKeyPIPBZDVNNMMXSC-UHFFFAOYSA-N
XLogP2.40
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111288870
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111306587
1-[(4-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-1,2-dimethylguanidine;hydroiodide
CID 111307959
3-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111307694
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111307454
3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421407
1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide
CID 111306530
1-[(4-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-1,2-dimethylguanidine
CID 111307960
3-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111307176
3-[2-(2-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307465
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111307634
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111306707

Frequently Asked Questions

What is the IUPAC name of 3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111306512) is 3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is CCN(C)CCN/C(=N\C)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is PIPBZDVNNMMXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN4.HI/c1-5-19(3)11-10-18-15(17-2)20(4)12-13-6-8-14(16)9-7-13;/h6-9H,5,10-12H2,1-4H3,(H,17,18);1H.
What are the key properties of 3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 408.30 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111306512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).