1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide

C17H30IN3O — CID 111547260

IUPAC1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC)c(C)c1)NC(C)(C)C.I
InChIInChI=1S/C17H29N3O.HI/c1-7-18-16(20-17(4,5)6)19-12-14-9-10-15(21-8-2)13(3)11-14;/h9-11H,7-8,12H2,1-6H3,(H2,18,19,20);1H
InChIKeyWRNGNJCEYBQMHD-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.87
Rot. Bonds5

About 1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide

1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111547260) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111547260
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC)c(C)c1)NC(C)(C)C.I
InChIInChI=1S/C17H29N3O.HI/c1-7-18-16(20-17(4,5)6)19-12-14-9-10-15(21-8-2)13(3)11-14;/h9-11H,7-8,12H2,1-6H3,(H2,18,19,20);1H
InChIKeyWRNGNJCEYBQMHD-UHFFFAOYSA-N
XLogP3.87
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.87
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-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine
CID 110964435
2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111837134
1-tert-butyl-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110964528
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225444
1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 110967302
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
methyl 5-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 110965590
1-tert-butyl-3-[2-(4-ethoxy-3-methylphenyl)ethyl]urea
CID 110775842
1-tert-butyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110965859
1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 110964392
2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111838636
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111547260) is 1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC)c(C)c1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is WRNGNJCEYBQMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-7-18-16(20-17(4,5)6)19-12-14-9-10-15(21-8-2)13(3)11-14;/h9-11H,7-8,12H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide?
1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111547260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).