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

C17H30FIN4 — CID 111232954

IUPAC1-[2-(dimethylamino)-4-methylpentyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(F)cc1)NCC(CC(C)C)N(C)C.I
InChIInChI=1S/C17H29FN4.HI/c1-13(2)10-16(22(4)5)12-21-17(19-3)20-11-14-6-8-15(18)9-7-14;/h6-9,13,16H,10-12H2,1-5H3,(H2,19,20,21);1H
InChIKeyRSMFBGTXTYFCHH-UHFFFAOYSA-N
MW436.36 g/mol
LogP3.09
Rot. Bonds7

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

1-[2-(dimethylamino)-4-methylpentyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111232954) has the molecular formula C17H30FIN4 and a molecular weight of 436.36 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-4-methylpentyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-4-methylpentyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111232954
Molecular FormulaC17H30FIN4
Molecular Weight436.36 g/mol
Exact Mass436.15
IUPAC Name1-[2-(dimethylamino)-4-methylpentyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(F)cc1)NCC(CC(C)C)N(C)C.I
InChIInChI=1S/C17H29FN4.HI/c1-13(2)10-16(22(4)5)12-21-17(19-3)20-11-14-6-8-15(18)9-7-14;/h6-9,13,16H,10-12H2,1-5H3,(H2,19,20,21);1H
InChIKeyRSMFBGTXTYFCHH-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
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-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide
CID 110954799
1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846686
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111794174
1-(2-ethylbutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111778493
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233139
1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110979323
1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704746
1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110982962
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243533
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678115
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine
CID 111879249
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-4-methylpentyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-4-methylpentyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111232954) is 1-[2-(dimethylamino)-4-methylpentyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-4-methylpentyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-4-methylpentyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(F)cc1)NCC(CC(C)C)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-4-methylpentyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is RSMFBGTXTYFCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4.HI/c1-13(2)10-16(22(4)5)12-21-17(19-3)20-11-14-6-8-15(18)9-7-14;/h6-9,13,16H,10-12H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(dimethylamino)-4-methylpentyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(dimethylamino)-4-methylpentyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 436.36 g/mol, XLogP of 3.09, 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-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111232954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).