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

C18H25N3O2S — CID 111938889

IUPAC1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccc(OCC)c(OC)c1
InChIInChI=1S/C18H25N3O2S/c1-4-19-18(21-12-15-8-9-24-13-15)20-11-14-6-7-16(23-5-2)17(10-14)22-3/h6-10,13H,4-5,11-12H2,1-3H3,(H2,19,20,21)
InChIKeyONZKGBPVRAZDTF-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.41
Rot. Bonds8

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

1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111938889) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111938889
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccc(OCC)c(OC)c1
InChIInChI=1S/C18H25N3O2S/c1-4-19-18(21-12-15-8-9-24-13-15)20-11-14-6-7-16(23-5-2)17(10-14)22-3/h6-10,13H,4-5,11-12H2,1-3H3,(H2,19,20,21)
InChIKeyONZKGBPVRAZDTF-UHFFFAOYSA-N
XLogP3.41
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
1-[(2-ethoxy-4-pyridinyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111940329
1-[(3-ethoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939352
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178206
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897862
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394443
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939285
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111853428
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 75419731

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine (CID 111938889) is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NCc1ccc(OCC)c(OC)c1.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is ONZKGBPVRAZDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-4-19-18(21-12-15-8-9-24-13-15)20-11-14-6-7-16(23-5-2)17(10-14)22-3/h6-10,13H,4-5,11-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 347.48 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111938889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).