1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide

C18H32FIN4 — CID 111846686

IUPAC1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCC(CC(C)C)N(C)C.I
InChIInChI=1S/C18H31FN4.HI/c1-13(2)9-16(23(5)6)12-22-18(20-4)21-11-15-8-7-14(3)17(19)10-15;/h7-8,10,13,16H,9,11-12H2,1-6H3,(H2,20,21,22);1H
InChIKeyUHEIBYUAQYATNJ-UHFFFAOYSA-N
MW450.38 g/mol
LogP3.39
Rot. Bonds7

About 1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111846686) has the molecular formula C18H32FIN4 and a molecular weight of 450.38 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111846686
Molecular FormulaC18H32FIN4
Molecular Weight450.38 g/mol
Exact Mass450.17
IUPAC Name1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCC(CC(C)C)N(C)C.I
InChIInChI=1S/C18H31FN4.HI/c1-13(2)9-16(23(5)6)12-22-18(20-4)21-11-15-8-7-14(3)17(19)10-15;/h7-8,10,13,16H,9,11-12H2,1-6H3,(H2,20,21,22);1H
InChIKeyUHEIBYUAQYATNJ-UHFFFAOYSA-N
XLogP3.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 53.39
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-[2-(dimethylamino)-4-methylpentyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232954
1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide
CID 110954799
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979148
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111846772
methyl 3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111845887
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111845489
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111844521
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111846654
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111847282
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847307
3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide
CID 111844886
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179473

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111846686) is 1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(C)c(F)c1)NCC(CC(C)C)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is UHEIBYUAQYATNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN4.HI/c1-13(2)9-16(23(5)6)12-22-18(20-4)21-11-15-8-7-14(3)17(19)10-15;/h7-8,10,13,16H,9,11-12H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 450.38 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111846686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).