1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide

C21H34IN3O4 — CID 111608436

IUPAC1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCC1(c2ccc3c(c2)OCO3)CCOCC1.I
InChIInChI=1S/C21H33N3O4.HI/c1-5-22-19(23-13-20(2,3)25-4)24-14-21(8-10-26-11-9-21)16-6-7-17-18(12-16)28-15-27-17;/h6-7,12H,5,8-11,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyXCEAEPGGOUPMQX-UHFFFAOYSA-N
MW519.42 g/mol
LogP3.06
Rot. Bonds7

About 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide

1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide (PubChem CID 111608436) has the molecular formula C21H34IN3O4 and a molecular weight of 519.42 g/mol. Its IUPAC name is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
PubChem CID111608436
Molecular FormulaC21H34IN3O4
Molecular Weight519.42 g/mol
Exact Mass519.16
IUPAC Name1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCC1(c2ccc3c(c2)OCO3)CCOCC1.I
InChIInChI=1S/C21H33N3O4.HI/c1-5-22-19(23-13-20(2,3)25-4)24-14-21(8-10-26-11-9-21)16-6-7-17-18(12-16)28-15-27-17;/h6-7,12H,5,8-11,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyXCEAEPGGOUPMQX-UHFFFAOYSA-N
XLogP3.06
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111608400
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655354
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111957688
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-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940782
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
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
tert-butyl N-[2-[[N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885183
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111606558

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide (CID 111608436) is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)OC)NCC1(c2ccc3c(c2)OCO3)CCOCC1.I.
What is the InChIKey of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
The InChIKey is XCEAEPGGOUPMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4.HI/c1-5-22-19(23-13-20(2,3)25-4)24-14-21(8-10-26-11-9-21)16-6-7-17-18(12-16)28-15-27-17;/h6-7,12H,5,8-11,13-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide?
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide has a molecular weight of 519.42 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-methoxy-2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111608436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).