2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine

C15H25N3O2 — CID 111335902

IUPAC2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1ccc(OC)c(OCC)c1)NCC
InChIInChI=1S/C15H25N3O2/c1-5-16-15(17-6-2)18-11-12-8-9-13(19-4)14(10-12)20-7-3/h8-10H,5-7,11H2,1-4H3,(H2,16,17,18)
InChIKeyPJPALPMAHYNFFB-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.17
Rot. Bonds7

About 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine

2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine (PubChem CID 111335902) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
PubChem CID111335902
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1ccc(OC)c(OCC)c1)NCC
InChIInChI=1S/C15H25N3O2/c1-5-16-15(17-6-2)18-11-12-8-9-13(19-4)14(10-12)20-7-3/h8-10H,5-7,11H2,1-4H3,(H2,16,17,18)
InChIKeyPJPALPMAHYNFFB-UHFFFAOYSA-N
XLogP2.17
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111780475
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111785397
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-[2-[di(propan-2-yl)amino]ethyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111783252
1-(3-butoxypropyl)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111783100
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178206
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 75419731
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000326
2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine
CID 95911334
2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 91642147

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine?
The IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine (CID 111335902) is 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine is CCNC(=NCc1ccc(OC)c(OCC)c1)NCC.
What is the InChIKey of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine?
The InChIKey is PJPALPMAHYNFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-5-16-15(17-6-2)18-11-12-8-9-13(19-4)14(10-12)20-7-3/h8-10H,5-7,11H2,1-4H3,(H2,16,17,18).
What are the key properties of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine?
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine has a molecular weight of 279.38 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine is sourced from PubChem (CID 111335902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).