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

C20H32IN3O3 — CID 111178605

IUPAC2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc3c(c2)OCO3)CCOCC1)NCC(C)C.I
InChIInChI=1S/C20H31N3O3.HI/c1-4-21-19(22-12-15(2)3)23-13-20(7-9-24-10-8-20)16-5-6-17-18(11-16)26-14-25-17;/h5-6,11,15H,4,7-10,12-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyABGUPTMYKWJVBW-UHFFFAOYSA-N
MW489.40 g/mol
LogP3.29
Rot. Bonds6

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

2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111178605) has the molecular formula C20H32IN3O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111178605
Molecular FormulaC20H32IN3O3
Molecular Weight489.40 g/mol
Exact Mass489.15
IUPAC Name2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc3c(c2)OCO3)CCOCC1)NCC(C)C.I
InChIInChI=1S/C20H31N3O3.HI/c1-4-21-19(22-12-15(2)3)23-13-20(7-9-24-10-8-20)16-5-6-17-18(11-16)26-14-25-17;/h5-6,11,15H,4,7-10,12-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyABGUPTMYKWJVBW-UHFFFAOYSA-N
XLogP3.29
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 53.29
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
CID 111717940
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110989964
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229954
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629416
tert-butyl N-[2-[[N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885183
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111180485
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180013
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179536
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941369
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180749
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158534
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017133

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111178605) is 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC1(c2ccc3c(c2)OCO3)CCOCC1)NCC(C)C.I.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is ABGUPTMYKWJVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.HI/c1-4-21-19(22-12-15(2)3)23-13-20(7-9-24-10-8-20)16-5-6-17-18(11-16)26-14-25-17;/h5-6,11,15H,4,7-10,12-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111178605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).