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

C17H30FIN4 — CID 111545002

IUPAC1-butan-2-yl-3-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCc1ccc(N(CC)CC)c(F)c1.I
InChIInChI=1S/C17H29FN4.HI/c1-6-13(4)21-17(19-5)20-12-14-9-10-16(15(18)11-14)22(7-2)8-3;/h9-11,13H,6-8,12H2,1-5H3,(H2,19,20,21);1H
InChIKeyORLZOSBGLAKYDH-UHFFFAOYSA-N
MW436.36 g/mol
LogP3.75
Rot. Bonds7

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

1-butan-2-yl-3-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111545002) has the molecular formula C17H30FIN4 and a molecular weight of 436.36 g/mol. Its IUPAC name is 1-butan-2-yl-3-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111545002
Molecular FormulaC17H30FIN4
Molecular Weight436.36 g/mol
Exact Mass436.15
IUPAC Name1-butan-2-yl-3-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCc1ccc(N(CC)CC)c(F)c1.I
InChIInChI=1S/C17H29FN4.HI/c1-6-13(4)21-17(19-5)20-12-14-9-10-16(15(18)11-14)22(7-2)8-3;/h9-11,13H,6-8,12H2,1-5H3,(H2,19,20,21);1H
InChIKeyORLZOSBGLAKYDH-UHFFFAOYSA-N
XLogP3.75
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 53.75
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

1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111833103
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111544467
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111547928
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111833086
1-butan-2-yl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110943145
1-butan-2-yl-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 110943156
N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111846876
N-butan-2-yl-3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111845166
3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110943743
1-butan-2-yl-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 110943255
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195057
1-[(3-chloro-4-fluorophenyl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111000154

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide (CID 111545002) is 1-butan-2-yl-3-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide is CCC(C)N/C(=N\C)NCc1ccc(N(CC)CC)c(F)c1.I.
What is the InChIKey of 1-butan-2-yl-3-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is ORLZOSBGLAKYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4.HI/c1-6-13(4)21-17(19-5)20-12-14-9-10-16(15(18)11-14)22(7-2)8-3;/h9-11,13H,6-8,12H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-butan-2-yl-3-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
1-butan-2-yl-3-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 436.36 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[[4-(diethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111545002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).