1-[2-(3-tert-butylphenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

C20H35N3O3 — CID 111578651

IUPAC1-[2-(3-tert-butylphenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C20H35N3O3/c1-20(2,3)17-8-6-9-18(16-17)26-13-11-23-19(21-4)22-10-7-12-25-15-14-24-5/h6,8-9,16H,7,10-15H2,1-5H3,(H2,21,22,23)
InChIKeyVDVIMJOGSRYNFZ-UHFFFAOYSA-N
MW365.52 g/mol
LogP2.58
Rot. Bonds11

About 1-[2-(3-tert-butylphenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

1-[2-(3-tert-butylphenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (PubChem CID 111578651) has the molecular formula C20H35N3O3 and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-[2-(3-tert-butylphenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-tert-butylphenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
PubChem CID111578651
Molecular FormulaC20H35N3O3
Molecular Weight365.52 g/mol
Exact Mass365.27
IUPAC Name1-[2-(3-tert-butylphenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C20H35N3O3/c1-20(2,3)17-8-6-9-18(16-17)26-13-11-23-19(21-4)22-10-7-12-25-15-14-24-5/h6,8-9,16H,7,10-15H2,1-5H3,(H2,21,22,23)
InChIKeyVDVIMJOGSRYNFZ-UHFFFAOYSA-N
XLogP2.58
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111840193
1-(3-methoxypropyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
CID 110975279
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277836
1-(3-butoxypropyl)-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111239098
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111625213
1-[3-(2-methoxyethoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942314
1-[2-(2-methoxyethoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405155
1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404890
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111965273
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111643590
1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111759039
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111502752

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butylphenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3-tert-butylphenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (CID 111578651) is 1-[2-(3-tert-butylphenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-tert-butylphenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3-tert-butylphenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCCOC)NCCOc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-[2-(3-tert-butylphenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The InChIKey is VDVIMJOGSRYNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3/c1-20(2,3)17-8-6-9-18(16-17)26-13-11-23-19(21-4)22-10-7-12-25-15-14-24-5/h6,8-9,16H,7,10-15H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[2-(3-tert-butylphenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
1-[2-(3-tert-butylphenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine has a molecular weight of 365.52 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butylphenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111578651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).