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

C19H31IN4O3 — CID 111786478

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCC1(N(C)C)CCOCC1.I
InChIInChI=1S/C19H30N4O3.HI/c1-20-18(22-13-19(23(2)3)7-10-24-11-8-19)21-9-6-15-4-5-16-17(12-15)26-14-25-16;/h4-5,12H,6-11,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyVVXXVKWBHUTALJ-UHFFFAOYSA-N
MW490.39 g/mol
LogP1.85
Rot. Bonds6

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111786478) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111786478
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCC1(N(C)C)CCOCC1.I
InChIInChI=1S/C19H30N4O3.HI/c1-20-18(22-13-19(23(2)3)7-10-24-11-8-19)21-9-6-15-4-5-16-17(12-15)26-14-25-16;/h4-5,12H,6-11,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyVVXXVKWBHUTALJ-UHFFFAOYSA-N
XLogP1.85
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 51.85
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-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111782808
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111781413
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine
CID 111379227
3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111379884
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782721
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111380150
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
CID 111380250
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110933628
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111845813

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 111786478) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc2c(c1)OCO2)NCC1(N(C)C)CCOCC1.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is VVXXVKWBHUTALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c1-20-18(22-13-19(23(2)3)7-10-24-11-8-19)21-9-6-15-4-5-16-17(12-15)26-14-25-16;/h4-5,12H,6-11,13-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111786478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).