1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine

C15H25N3O2 — CID 109461002

IUPAC1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCC/N=C(\NCC)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C15H25N3O2/c1-4-16-15(17-5-2)18-13-8-6-9-14(12-13)20-11-7-10-19-3/h6,8-9,12H,4-5,7,10-11H2,1-3H3,(H2,16,17,18)
InChIKeyLKCJWRBJGNVOCX-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.50
Rot. Bonds8

About 1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine

1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine (PubChem CID 109461002) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine.

Molecular Properties

Compound Name1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
PubChem CID109461002
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
SMILESCC/N=C(\NCC)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C15H25N3O2/c1-4-16-15(17-5-2)18-13-8-6-9-14(12-13)20-11-7-10-19-3/h6,8-9,12H,4-5,7,10-11H2,1-3H3,(H2,16,17,18)
InChIKeyLKCJWRBJGNVOCX-UHFFFAOYSA-N
XLogP2.50
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.50
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

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide
CID 109460611
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109460541
1-ethyl-2-(2-hydroxy-2-pyridin-4-ylethyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462177
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109460219
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109461339
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109462186
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462209
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460131
methyl 3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]-2-methylpropanoate
CID 109460186
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461318
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462193
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460644

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The IUPAC name of 1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine (CID 109461002) is 1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine.
What is the SMILES notation for 1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The canonical SMILES for 1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine is CC/N=C(\NCC)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
The InChIKey is LKCJWRBJGNVOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-4-16-15(17-5-2)18-13-8-6-9-14(12-13)20-11-7-10-19-3/h6,8-9,12H,4-5,7,10-11H2,1-3H3,(H2,16,17,18).
What are the key properties of 1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine?
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine has a molecular weight of 279.38 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine is sourced from PubChem (CID 109461002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).