2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide

C20H36IN3O2 — CID 111710778

IUPAC2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1COCC)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C20H35N3O2.HI/c1-7-21-19(23-14-18(24-6)20(3,4)5)22-13-16-11-9-10-12-17(16)15-25-8-2;/h9-12,18H,7-8,13-15H2,1-6H3,(H2,21,22,23);1H
InChIKeyUXBMPLMGGAZMGT-UHFFFAOYSA-N
MW477.43 g/mol
LogP3.96
Rot. Bonds9

About 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide

2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide (PubChem CID 111710778) has the molecular formula C20H36IN3O2 and a molecular weight of 477.43 g/mol. Its IUPAC name is 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
PubChem CID111710778
Molecular FormulaC20H36IN3O2
Molecular Weight477.43 g/mol
Exact Mass477.19
IUPAC Name2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1COCC)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C20H35N3O2.HI/c1-7-21-19(23-14-18(24-6)20(3,4)5)22-13-16-11-9-10-12-17(16)15-25-8-2;/h9-12,18H,7-8,13-15H2,1-6H3,(H2,21,22,23);1H
InChIKeyUXBMPLMGGAZMGT-UHFFFAOYSA-N
XLogP3.96
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 53.96
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-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111710964
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607064
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111607065
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111711455
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704153
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931874
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111710259
1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110925827
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111709945
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111339409
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111710756
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259040

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide (CID 111710778) is 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1COCC)NCC(OC)C(C)(C)C.I.
What is the InChIKey of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
The InChIKey is UXBMPLMGGAZMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2.HI/c1-7-21-19(23-14-18(24-6)20(3,4)5)22-13-16-11-9-10-12-17(16)15-25-8-2;/h9-12,18H,7-8,13-15H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide has a molecular weight of 477.43 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111710778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).