2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine

C17H30N4OS — CID 111785581

IUPAC2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC1(N(C)C)CCOCC1)NCCc1cccs1
InChIInChI=1S/C17H30N4OS/c1-4-18-16(19-10-7-15-6-5-13-23-15)20-14-17(21(2)3)8-11-22-12-9-17/h5-6,13H,4,7-12,14H2,1-3H3,(H2,18,19,20)
InChIKeyCUYPVKSOOOYEMH-UHFFFAOYSA-N
MW338.52 g/mol
LogP1.96
Rot. Bonds7

About 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine

2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111785581) has the molecular formula C17H30N4OS and a molecular weight of 338.52 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111785581
Molecular FormulaC17H30N4OS
Molecular Weight338.52 g/mol
Exact Mass338.21
IUPAC Name2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC1(N(C)C)CCOCC1)NCCc1cccs1
InChIInChI=1S/C17H30N4OS/c1-4-18-16(19-10-7-15-6-5-13-23-15)20-14-17(21(2)3)8-11-22-12-9-17/h5-6,13H,4,7-12,14H2,1-3H3,(H2,18,19,20)
InChIKeyCUYPVKSOOOYEMH-UHFFFAOYSA-N
XLogP1.96
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 51.96
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'}

Analyze 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)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

1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111965734
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111785259
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111783996
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350795
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine
CID 111780605
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111351456
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349083
1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111138957
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111785056
1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111786234
1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350381

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine (CID 111785581) is 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CC1(N(C)C)CCOCC1)NCCc1cccs1.
What is the InChIKey of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is CUYPVKSOOOYEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4OS/c1-4-18-16(19-10-7-15-6-5-13-23-15)20-14-17(21(2)3)8-11-22-12-9-17/h5-6,13H,4,7-12,14H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine?
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 338.52 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111785581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).