2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine

C15H25N3O2 — CID 111031992

IUPAC2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine
SMILESCCOCCC/N=C(\N)NCCOc1cccc(C)c1
InChIInChI=1S/C15H25N3O2/c1-3-19-10-5-8-17-15(16)18-9-11-20-14-7-4-6-13(2)12-14/h4,6-7,12H,3,5,8-11H2,1-2H3,(H3,16,17,18)
InChIKeyLJKRXXRBQRRDME-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.70
Rot. Bonds9

About 2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine

2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine (PubChem CID 111031992) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine
PubChem CID111031992
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine
SMILESCCOCCC/N=C(\N)NCCOc1cccc(C)c1
InChIInChI=1S/C15H25N3O2/c1-3-19-10-5-8-17-15(16)18-9-11-20-14-7-4-6-13(2)12-14/h4,6-7,12H,3,5,8-11H2,1-2H3,(H3,16,17,18)
InChIKeyLJKRXXRBQRRDME-UHFFFAOYSA-N
XLogP1.70
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(3-ethoxypropyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026847
N-[3-[2-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111101663
1-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111071289
2-(3-ethoxypropyl)-1-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111036221
1-[2-(4-chlorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111032330
1-ethyl-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 62364211
2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111079696
1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111031993
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110975280
1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111752215
1-amino-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 64869053
2-(3-ethoxypropyl)-1-(2-phenylethyl)guanidine
CID 111022885

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine?
The IUPAC name of 2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine (CID 111031992) is 2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine is CCOCCC/N=C(\N)NCCOc1cccc(C)c1.
What is the InChIKey of 2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine?
The InChIKey is LJKRXXRBQRRDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-3-19-10-5-8-17-15(16)18-9-11-20-14-7-4-6-13(2)12-14/h4,6-7,12H,3,5,8-11H2,1-2H3,(H3,16,17,18).
What are the key properties of 2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine?
2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine has a molecular weight of 279.38 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-[2-(3-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111031992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).