1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine

C15H21N3O — CID 136921987

IUPAC1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCOc1ccccc1C)NCC
InChIInChI=1S/C15H21N3O/c1-4-10-17-15(16-5-2)18-11-12-19-14-9-7-6-8-13(14)3/h1,6-9H,5,10-12H2,2-3H3,(H2,16,17,18)
InChIKeyVBDXSBUFHKHVHM-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.56
Rot. Bonds6

About 1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine

1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine (PubChem CID 136921987) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine
PubChem CID136921987
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCOc1ccccc1C)NCC
InChIInChI=1S/C15H21N3O/c1-4-10-17-15(16-5-2)18-11-12-19-14-9-7-6-8-13(14)3/h1,6-9H,5,10-12H2,2-3H3,(H2,16,17,18)
InChIKeyVBDXSBUFHKHVHM-UHFFFAOYSA-N
XLogP1.56
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.56
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(2-methylphenoxy)propyl]-2-propylguanidine;hydroiodide
CID 111782705
1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110992728
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(2-methylphenoxy)ethyl]guanidine
CID 111963329
1-ethyl-2-[2-(2-methoxyphenyl)ethyl]-3-prop-2-ynylguanidine
CID 136922921
1-ethyl-2-[3-(2-methylphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111785366
2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111945973
1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111665070
1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-prop-2-ynylguanidine
CID 136819075
1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019928
ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328058
1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 136921991
1-ethyl-2-[2-(4-methylsulfonylphenoxy)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136926826

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine?
The IUPAC name of 1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine (CID 136921987) is 1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine is C#CCN/C(=N/CCOc1ccccc1C)NCC.
What is the InChIKey of 1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine?
The InChIKey is VBDXSBUFHKHVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-4-10-17-15(16-5-2)18-11-12-19-14-9-7-6-8-13(14)3/h1,6-9H,5,10-12H2,2-3H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine?
1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine has a molecular weight of 259.35 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine is sourced from PubChem (CID 136921987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).