1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide

C17H31IN4O — CID 110964844

IUPAC1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OCCN(C)C)NC(C)(C)C.I
InChIInChI=1S/C17H30N4O.HI/c1-17(2,3)20-16(18-4)19-13-14-9-7-8-10-15(14)22-12-11-21(5)6;/h7-10H,11-13H2,1-6H3,(H2,18,19,20);1H
InChIKeyXFUFNVUTGQPWOJ-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.71
Rot. Bonds6

About 1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide

1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 110964844) has the molecular formula C17H31IN4O and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID110964844
Molecular FormulaC17H31IN4O
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC Name1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OCCN(C)C)NC(C)(C)C.I
InChIInChI=1S/C17H30N4O.HI/c1-17(2,3)20-16(18-4)19-13-14-9-7-8-10-15(14)22-12-11-21(5)6;/h7-10H,11-13H2,1-6H3,(H2,18,19,20);1H
InChIKeyXFUFNVUTGQPWOJ-UHFFFAOYSA-N
XLogP2.71
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126028
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110948236
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320229
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339829
1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
CID 110943668
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897684
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229086
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276660
1-tert-butyl-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111493736
1-cyclohexyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
CID 110957364
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961245
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373095

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide (CID 110964844) is 1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccccc1OCCN(C)C)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is XFUFNVUTGQPWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.HI/c1-17(2,3)20-16(18-4)19-13-14-9-7-8-10-15(14)22-12-11-21(5)6;/h7-10H,11-13H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide?
1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110964844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).