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

C21H34IN3O3 — CID 111158534

IUPAC2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CC1(c2ccc3c(c2)OCO3)CCOCC1)NCC.I
InChIInChI=1S/C21H33N3O3.HI/c1-4-6-11-24(3)20(22-5-2)23-15-21(9-12-25-13-10-21)17-7-8-18-19(14-17)27-16-26-18;/h7-8,14H,4-6,9-13,15-16H2,1-3H3,(H,22,23);1H
InChIKeyAUFNNBIPLKWBJC-UHFFFAOYSA-N
MW503.43 g/mol
LogP3.78
Rot. Bonds7

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

2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111158534) has the molecular formula C21H34IN3O3 and a molecular weight of 503.43 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111158534
Molecular FormulaC21H34IN3O3
Molecular Weight503.43 g/mol
Exact Mass503.16
IUPAC Name2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CC1(c2ccc3c(c2)OCO3)CCOCC1)NCC.I
InChIInChI=1S/C21H33N3O3.HI/c1-4-6-11-24(3)20(22-5-2)23-15-21(9-12-25-13-10-21)17-7-8-18-19(14-17)27-16-26-18;/h7-8,14H,4-6,9-13,15-16H2,1-3H3,(H,22,23);1H
InChIKeyAUFNNBIPLKWBJC-UHFFFAOYSA-N
XLogP3.78
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
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-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158600
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383640
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine
CID 111158871
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178605
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-(4-methylsulfanylbutyl)guanidine
CID 111629416
3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497452
N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144227
1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine
CID 111159549
N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733751
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-(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-butyl-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide (CID 111158534) is 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide is CCCCN(C)/C(=N/CC1(c2ccc3c(c2)OCO3)CCOCC1)NCC.I.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is AUFNNBIPLKWBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3.HI/c1-4-6-11-24(3)20(22-5-2)23-15-21(9-12-25-13-10-21)17-7-8-18-19(14-17)27-16-26-18;/h7-8,14H,4-6,9-13,15-16H2,1-3H3,(H,22,23);1H.
What are the key properties of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide?
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 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-butyl-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111158534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).