1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

C23H31N3O4S — CID 111655354

IUPAC1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCC1(c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C23H31N3O4S/c1-3-24-21(25-14-22(2,27)18-6-11-31-13-18)26-15-23(7-9-28-10-8-23)17-4-5-19-20(12-17)30-16-29-19/h4-6,11-13,27H,3,7-10,14-16H2,1-2H3,(H2,24,25,26)
InChIKeyWHUUHCYCOPHIGQ-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.99
Rot. Bonds7

About 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (PubChem CID 111655354) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
PubChem CID111655354
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCC1(c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C23H31N3O4S/c1-3-24-21(25-14-22(2,27)18-6-11-31-13-18)26-15-23(7-9-28-10-8-23)17-4-5-19-20(12-17)30-16-29-19/h4-6,11-13,27H,3,7-10,14-16H2,1-2H3,(H2,24,25,26)
InChIKeyWHUUHCYCOPHIGQ-UHFFFAOYSA-N
XLogP2.99
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)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-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111654484
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940782
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418163
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111608436
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655085
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111957688
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine
CID 111903099
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178605
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929693
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111844755
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111654432
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952652

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (CID 111655354) is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1ccsc1)NCC1(c2ccc3c(c2)OCO3)CCOCC1.
What is the InChIKey of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The InChIKey is WHUUHCYCOPHIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-3-24-21(25-14-22(2,27)18-6-11-31-13-18)26-15-23(7-9-28-10-8-23)17-4-5-19-20(12-17)30-16-29-19/h4-6,11-13,27H,3,7-10,14-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine has a molecular weight of 445.59 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111655354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).