1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide

C16H27FIN3 — CID 111194837

IUPAC1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCc1ccc(F)cc1.I
InChIInChI=1S/C16H26FN3.HI/c1-4-5-6-7-13(2)20-16(18-3)19-12-14-8-10-15(17)11-9-14;/h8-11,13H,4-7,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyHIAYVXOHTBLPRD-UHFFFAOYSA-N
MW407.32 g/mol
LogP4.08
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide

1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide (PubChem CID 111194837) has the molecular formula C16H27FIN3 and a molecular weight of 407.32 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
PubChem CID111194837
Molecular FormulaC16H27FIN3
Molecular Weight407.32 g/mol
Exact Mass407.12
IUPAC Name1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCc1ccc(F)cc1.I
InChIInChI=1S/C16H26FN3.HI/c1-4-5-6-7-13(2)20-16(18-3)19-12-14-8-10-15(17)11-9-14;/h8-11,13H,4-7,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyHIAYVXOHTBLPRD-UHFFFAOYSA-N
XLogP4.08
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195057
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111793301
1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111195840
1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111195054
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine
CID 111212953
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-heptan-2-yl-2-methylguanidine
CID 111782087
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide
CID 111967122
1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111195588
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195461
2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111212335
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110998960

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide (CID 111194837) is 1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide is CCCCCC(C)N/C(=N\C)NCc1ccc(F)cc1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The InChIKey is HIAYVXOHTBLPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3.HI/c1-4-5-6-7-13(2)20-16(18-3)19-12-14-8-10-15(17)11-9-14;/h8-11,13H,4-7,12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide has a molecular weight of 407.32 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111194837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).