1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide

C19H34IN3O2 — CID 110965336

IUPAC1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COCCOCC)c1)NC(C)(C)C.I
InChIInChI=1S/C19H33N3O2.HI/c1-6-20-18(22-19(3,4)5)21-14-16-9-8-10-17(13-16)15-24-12-11-23-7-2;/h8-10,13H,6-7,11-12,14-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyVIEUIYDKWDIELD-UHFFFAOYSA-N
MW463.40 g/mol
LogP3.71
Rot. Bonds9

About 1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide

1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 110965336) has the molecular formula C19H34IN3O2 and a molecular weight of 463.40 g/mol. Its IUPAC name is 1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID110965336
Molecular FormulaC19H34IN3O2
Molecular Weight463.40 g/mol
Exact Mass463.17
IUPAC Name1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COCCOCC)c1)NC(C)(C)C.I
InChIInChI=1S/C19H33N3O2.HI/c1-6-20-18(22-19(3,4)5)21-14-16-9-8-10-17(13-16)15-24-12-11-23-7-2;/h8-10,13H,6-7,11-12,14-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyVIEUIYDKWDIELD-UHFFFAOYSA-N
XLogP3.71
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 53.71
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

2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226385
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111135717
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942662
1-tert-butyl-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110964528
1-tert-butyl-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110965334
3-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941644
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111717685
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111944647
2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine
CID 110965962
1,3-diethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 110928028
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111379800
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532301

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide (CID 110965336) is 1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccc(COCCOCC)c1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is VIEUIYDKWDIELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2.HI/c1-6-20-18(22-19(3,4)5)21-14-16-9-8-10-17(13-16)15-24-12-11-23-7-2;/h8-10,13H,6-7,11-12,14-15H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 463.40 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110965336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).