2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide

C21H32IN3O3 — CID 110989964

IUPAC2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc3c(c2)OCO3)CCOCC1)NC1CCCC1.I
InChIInChI=1S/C21H31N3O3.HI/c1-2-22-20(24-17-5-3-4-6-17)23-14-21(9-11-25-12-10-21)16-7-8-18-19(13-16)27-15-26-18;/h7-8,13,17H,2-6,9-12,14-15H2,1H3,(H2,22,23,24);1H
InChIKeyPMVZGHWGFYLPOJ-UHFFFAOYSA-N
MW501.41 g/mol
LogP3.58
Rot. Bonds5

About 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide

2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide (PubChem CID 110989964) has the molecular formula C21H32IN3O3 and a molecular weight of 501.41 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
PubChem CID110989964
Molecular FormulaC21H32IN3O3
Molecular Weight501.41 g/mol
Exact Mass501.15
IUPAC Name2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc3c(c2)OCO3)CCOCC1)NC1CCCC1.I
InChIInChI=1S/C21H31N3O3.HI/c1-2-22-20(24-17-5-3-4-6-17)23-14-21(9-11-25-12-10-21)16-7-8-18-19(13-16)27-15-26-18;/h7-8,13,17H,2-6,9-12,14-15H2,1H3,(H2,22,23,24);1H
InChIKeyPMVZGHWGFYLPOJ-UHFFFAOYSA-N
XLogP3.58
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 53.58
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-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017133
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178605
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110991868
1-cyclopentyl-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110989990
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
N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144227
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914445
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153
tert-butyl N-[2-[[N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885183
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-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158534

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide (CID 110989964) is 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1(c2ccc3c(c2)OCO3)CCOCC1)NC1CCCC1.I.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide?
The InChIKey is PMVZGHWGFYLPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3.HI/c1-2-22-20(24-17-5-3-4-6-17)23-14-21(9-11-25-12-10-21)16-7-8-18-19(13-16)27-15-26-18;/h7-8,13,17H,2-6,9-12,14-15H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide?
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 3.58, 5 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-cyclopentyl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110989964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).