1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide

C20H36IN3O2 — CID 111240376

IUPAC1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1ccccc1COCCC.I
InChIInChI=1S/C20H35N3O2.HI/c1-4-6-14-24-15-9-12-22-20(21-3)23-16-18-10-7-8-11-19(18)17-25-13-5-2;/h7-8,10-11H,4-6,9,12-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyHIGBTWDSHILEOW-UHFFFAOYSA-N
MW477.43 g/mol
LogP4.10
Rot. Bonds13

About 1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111240376) has the molecular formula C20H36IN3O2 and a molecular weight of 477.43 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111240376
Molecular FormulaC20H36IN3O2
Molecular Weight477.43 g/mol
Exact Mass477.19
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1ccccc1COCCC.I
InChIInChI=1S/C20H35N3O2.HI/c1-4-6-14-24-15-9-12-22-20(21-3)23-16-18-10-7-8-11-19(18)17-25-13-5-2;/h7-8,10-11H,4-6,9,12-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyHIGBTWDSHILEOW-UHFFFAOYSA-N
XLogP4.10
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111152177
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111641901
1-butyl-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151109
1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111222302
1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111239584
1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111240039
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111650344
1-(4-ethoxybutyl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111944645
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111396163
1-(3-butoxypropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111239961
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111352794
2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851581

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111240376) is 1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCc1ccccc1COCCC.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HIGBTWDSHILEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2.HI/c1-4-6-14-24-15-9-12-22-20(21-3)23-16-18-10-7-8-11-19(18)17-25-13-5-2;/h7-8,10-11H,4-6,9,12-17H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 477.43 g/mol, XLogP of 4.10, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111240376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).