1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

C19H33IN4O4 — CID 111646655

IUPAC1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOC1)NCc1cccnc1OCCOC.I
InChIInChI=1S/C19H32N4O4.HI/c1-20-19(22-8-4-9-25-14-16-6-10-26-15-16)23-13-17-5-3-7-21-18(17)27-12-11-24-2;/h3,5,7,16H,4,6,8-15H2,1-2H3,(H2,20,22,23);1H
InChIKeyLUVAUTXLMSTEBJ-UHFFFAOYSA-N
MW508.40 g/mol
LogP1.83
Rot. Bonds12

About 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111646655) has the molecular formula C19H33IN4O4 and a molecular weight of 508.40 g/mol. Its IUPAC name is 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111646655
Molecular FormulaC19H33IN4O4
Molecular Weight508.40 g/mol
Exact Mass508.15
IUPAC Name1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOC1)NCc1cccnc1OCCOC.I
InChIInChI=1S/C19H32N4O4.HI/c1-20-19(22-8-4-9-25-14-16-6-10-26-15-16)23-13-17-5-3-7-21-18(17)27-12-11-24-2;/h3,5,7,16H,4,6,8-15H2,1-2H3,(H2,20,22,23);1H
InChIKeyLUVAUTXLMSTEBJ-UHFFFAOYSA-N
XLogP1.83
TPSA86.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647150
1-(3-ethoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111222878
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974087
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111644556
2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646718
1-[3-(cyclopropylmethoxy)propyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111392119
1-(3-butoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111239399
1-(3-cyclohexylpropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111947640
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646248
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406190
1-(3-cyclohexyloxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111396907
1-[3-(furan-2-ylmethoxy)propyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111398526

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111646655) is 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOC1)NCc1cccnc1OCCOC.I.
What is the InChIKey of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is LUVAUTXLMSTEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4.HI/c1-20-19(22-8-4-9-25-14-16-6-10-26-15-16)23-13-17-5-3-7-21-18(17)27-12-11-24-2;/h3,5,7,16H,4,6,8-15H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 1.83, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111646655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).