1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C16H29IN4O2 — CID 111401690

IUPAC1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCc1cccnc1OC.I
InChIInChI=1S/C16H28N4O2.HI/c1-13(2)12-22-10-6-9-19-16(17-3)20-11-14-7-5-8-18-15(14)21-4;/h5,7-8,13H,6,9-12H2,1-4H3,(H2,17,19,20);1H
InChIKeyXBOWRWCOAFXELF-UHFFFAOYSA-N
MW436.34 g/mol
LogP2.44
Rot. Bonds9

About 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111401690) has the molecular formula C16H29IN4O2 and a molecular weight of 436.34 g/mol. Its IUPAC name is 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111401690
Molecular FormulaC16H29IN4O2
Molecular Weight436.34 g/mol
Exact Mass436.13
IUPAC Name1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCc1cccnc1OC.I
InChIInChI=1S/C16H28N4O2.HI/c1-13(2)12-22-10-6-9-19-16(17-3)20-11-14-7-5-8-18-15(14)21-4;/h5,7-8,13H,6,9-12H2,1-4H3,(H2,17,19,20);1H
InChIKeyXBOWRWCOAFXELF-UHFFFAOYSA-N
XLogP2.44
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-ethoxypropyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111224802
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111401842
1-butyl-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111149479
1-[3-(cyclopropylmethoxy)propyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111392119
1-[2-(2-butoxyethoxy)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111692967
1-(3-ethoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111222878
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406190
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111626648
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111248669
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974087
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111123861
1-(3-butoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111239399

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111401690) is 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCc1cccnc1OC.I.
What is the InChIKey of 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is XBOWRWCOAFXELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2.HI/c1-13(2)12-22-10-6-9-19-16(17-3)20-11-14-7-5-8-18-15(14)21-4;/h5,7-8,13H,6,9-12H2,1-4H3,(H2,17,19,20);1H.
What are the key properties of 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 436.34 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111401690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).