1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine

C17H23N3OS — CID 111249335

IUPAC1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1sccc1C
InChIInChI=1S/C17H23N3OS/c1-4-18-17(20-12-16-13(2)8-9-22-16)19-11-14-6-5-7-15(10-14)21-3/h5-10H,4,11-12H2,1-3H3,(H2,18,19,20)
InChIKeyDQDLGPXGWDWLLU-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.32
Rot. Bonds6

About 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111249335) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111249335
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1sccc1C
InChIInChI=1S/C17H23N3OS/c1-4-18-17(20-12-16-13(2)8-9-22-16)19-11-14-6-5-7-15(10-14)21-3/h5-10H,4,11-12H2,1-3H3,(H2,18,19,20)
InChIKeyDQDLGPXGWDWLLU-UHFFFAOYSA-N
XLogP3.32
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.32
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-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892506
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111893917
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495
1-ethyl-3-[(3-methoxy-4-methylphenyl)methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249385
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111774163
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111999339
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111893870
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111250251
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111987601
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892995

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111249335) is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1)NCc1sccc1C.
What is the InChIKey of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is DQDLGPXGWDWLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-4-18-17(20-12-16-13(2)8-9-22-16)19-11-14-6-5-7-15(10-14)21-3/h5-10H,4,11-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine?
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 317.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111249335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).