1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine;hydroiodide

C20H37IN4O3 — CID 111768824

IUPAC1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCc1ccnc(OC(C)CC(C)C)c1.I
InChIInChI=1S/C20H36N4O3.HI/c1-16(2)13-17(3)27-19-14-18(7-9-22-19)15-24-20(21-4)23-8-6-10-26-12-11-25-5;/h7,9,14,16-17H,6,8,10-13,15H2,1-5H3,(H2,21,23,24);1H
InChIKeyGGVPTKIPUGPBRB-UHFFFAOYSA-N
MW508.45 g/mol
LogP3.23
Rot. Bonds13

About 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine;hydroiodide

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111768824) has the molecular formula C20H37IN4O3 and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111768824
Molecular FormulaC20H37IN4O3
Molecular Weight508.45 g/mol
Exact Mass508.19
IUPAC Name1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCc1ccnc(OC(C)CC(C)C)c1.I
InChIInChI=1S/C20H36N4O3.HI/c1-16(2)13-17(3)27-19-14-18(7-9-22-19)15-24-20(21-4)23-8-6-10-26-12-11-25-5;/h7,9,14,16-17H,6,8,10-13,15H2,1-5H3,(H2,21,23,24);1H
InChIKeyGGVPTKIPUGPBRB-UHFFFAOYSA-N
XLogP3.23
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine;hydroiodide with MolForge

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Related Compounds

2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-propylguanidine
CID 111763503
1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404762
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401693
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111759080
2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760992
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400474
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973205
1-(3-methoxypropyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 110973217
1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404890
N-butan-2-yl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111405184
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111840158
1-[[3-(dimethylamino)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406992

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111768824) is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCOCCOC)NCc1ccnc(OC(C)CC(C)C)c1.I.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is GGVPTKIPUGPBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3.HI/c1-16(2)13-17(3)27-19-14-18(7-9-22-19)15-24-20(21-4)23-8-6-10-26-12-11-25-5;/h7,9,14,16-17H,6,8,10-13,15H2,1-5H3,(H2,21,23,24);1H.
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 3.23, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111768824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).