1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide

C16H28FIN4 — CID 111878070

IUPAC1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCN(CC)CC.I
InChIInChI=1S/C16H27FN4.HI/c1-4-18-16(19-10-11-21(5-2)6-3)20-13-14-8-7-9-15(17)12-14;/h7-9,12H,4-6,10-11,13H2,1-3H3,(H2,18,19,20);1H
InChIKeyJTZUIXVGKNCBOA-UHFFFAOYSA-N
MW422.33 g/mol
LogP2.84
Rot. Bonds8

About 1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide

1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111878070) has the molecular formula C16H28FIN4 and a molecular weight of 422.33 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111878070
Molecular FormulaC16H28FIN4
Molecular Weight422.33 g/mol
Exact Mass422.13
IUPAC Name1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCN(CC)CC.I
InChIInChI=1S/C16H27FN4.HI/c1-4-18-16(19-10-11-21(5-2)6-3)20-13-14-8-7-9-15(17)12-14;/h7-9,12H,4-6,10-11,13H2,1-3H3,(H2,18,19,20);1H
InChIKeyJTZUIXVGKNCBOA-UHFFFAOYSA-N
XLogP2.84
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
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

2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine
CID 111177116
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
1-[3-(diethylamino)propyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111901375
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111396586
1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876017
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111396383
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111877593
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111877770
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111877799
1-[2-(diethylamino)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941186
1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111232763
1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111877271

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide (CID 111878070) is 1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(F)c1)NCCN(CC)CC.I.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is JTZUIXVGKNCBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4.HI/c1-4-18-16(19-10-11-21(5-2)6-3)20-13-14-8-7-9-15(17)12-14;/h7-9,12H,4-6,10-11,13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide?
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 422.33 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111878070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).