2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine

C16H27N3O2S — CID 111785397

IUPAC2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OCC)c1)NCCSC
InChIInChI=1S/C16H27N3O2S/c1-5-17-16(18-9-10-22-4)19-12-13-7-8-14(20-3)15(11-13)21-6-2/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,17,18,19)
InChIKeyGHFLFSJVHBLJFX-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.51
Rot. Bonds9

About 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine

2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111785397) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111785397
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OCC)c1)NCCSC
InChIInChI=1S/C16H27N3O2S/c1-5-17-16(18-9-10-22-4)19-12-13-7-8-14(20-3)15(11-13)21-6-2/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,17,18,19)
InChIKeyGHFLFSJVHBLJFX-UHFFFAOYSA-N
XLogP2.51
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111833479
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111574418
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344902
1-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344398
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
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
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 75419731
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111780475

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine (CID 111785397) is 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine is CCN/C(=N\Cc1ccc(OC)c(OCC)c1)NCCSC.
What is the InChIKey of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is GHFLFSJVHBLJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-5-17-16(18-9-10-22-4)19-12-13-7-8-14(20-3)15(11-13)21-6-2/h7-8,11H,5-6,9-10,12H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 325.48 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111785397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).