1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine

C17H29N3O — CID 111360727

IUPAC1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1C)NCCOCC(C)C
InChIInChI=1S/C17H29N3O/c1-5-18-17(19-10-11-21-13-14(2)3)20-12-16-9-7-6-8-15(16)4/h6-9,14H,5,10-13H2,1-4H3,(H2,18,19,20)
InChIKeySUSINYWXVNQFKZ-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.72
Rot. Bonds8

About 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine

1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine (PubChem CID 111360727) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine
PubChem CID111360727
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1C)NCCOCC(C)C
InChIInChI=1S/C17H29N3O/c1-5-18-17(19-10-11-21-13-14(2)3)20-12-16-9-7-6-8-15(16)4/h6-9,14H,5,10-13H2,1-4H3,(H2,18,19,20)
InChIKeySUSINYWXVNQFKZ-UHFFFAOYSA-N
XLogP2.72
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111360555
1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111360023
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111216133
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111846568
1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110926575
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111879123
1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360950
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359161
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111766901
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111360277
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111222715
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226184

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine (CID 111360727) is 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine is CCN/C(=N\Cc1ccccc1C)NCCOCC(C)C.
What is the InChIKey of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine?
The InChIKey is SUSINYWXVNQFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-5-18-17(19-10-11-21-13-14(2)3)20-12-16-9-7-6-8-15(16)4/h6-9,14H,5,10-13H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine?
1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine has a molecular weight of 291.44 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine is sourced from PubChem (CID 111360727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).