1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine

C14H23N3O — CID 62362866

IUPAC1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine
SMILESCCOc1cccc(C/N=C(\N)NC(C)(C)C)c1
InChIInChI=1S/C14H23N3O/c1-5-18-12-8-6-7-11(9-12)10-16-13(15)17-14(2,3)4/h6-9H,5,10H2,1-4H3,(H3,15,16,17)
InChIKeyQZQGNTJOLQCEIA-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.29
Rot. Bonds4

About 1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine

1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine (PubChem CID 62362866) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine
PubChem CID62362866
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine
SMILESCCOc1cccc(C/N=C(\N)NC(C)(C)C)c1
InChIInChI=1S/C14H23N3O/c1-5-18-12-8-6-7-11(9-12)10-16-13(15)17-14(2,3)4/h6-9H,5,10H2,1-4H3,(H3,15,16,17)
InChIKeyQZQGNTJOLQCEIA-UHFFFAOYSA-N
XLogP2.29
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.29
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'}

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Related Compounds

1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110912175
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912184
1-tert-butyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine
CID 111097371
1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine
CID 62531902
2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111049424
1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 111049570
2-[(3-ethoxyphenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111049475
1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111049569
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925664
1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072870

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine (CID 62362866) is 1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine is CCOc1cccc(C/N=C(\N)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine?
The InChIKey is QZQGNTJOLQCEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-5-18-12-8-6-7-11(9-12)10-16-13(15)17-14(2,3)4/h6-9H,5,10H2,1-4H3,(H3,15,16,17).
What are the key properties of 1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine?
1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine has a molecular weight of 249.36 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 62362866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).