1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide

C21H31IN4O2 — CID 111686405

IUPAC1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ncc(C)c(OC)c1C)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C21H30N4O2.HI/c1-14-9-7-8-10-19(14)27-16(3)12-24-21(22-5)25-13-18-17(4)20(26-6)15(2)11-23-18;/h7-11,16H,12-13H2,1-6H3,(H2,22,24,25);1H
InChIKeyMYFCGXZZWKQANC-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.77
Rot. Bonds7

About 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide

1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111686405) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID111686405
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC Name1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ncc(C)c(OC)c1C)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C21H30N4O2.HI/c1-14-9-7-8-10-19(14)27-16(3)12-24-21(22-5)25-13-18-17(4)20(26-6)15(2)11-23-18;/h7-11,16H,12-13H2,1-6H3,(H2,22,24,25);1H
InChIKeyMYFCGXZZWKQANC-UHFFFAOYSA-N
XLogP3.77
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.77
H-Bond Donors ≤ 52
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

1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111677931
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111865285
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111503100
1-[(2-ethylphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111636280
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182695
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686723
1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine
CID 111710125
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199887
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111172215
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111491769
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111248512
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111686216

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (CID 111686405) is 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is C/N=C(/NCc1ncc(C)c(OC)c1C)NCC(C)Oc1ccccc1C.I.
What is the InChIKey of 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is MYFCGXZZWKQANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-14-9-7-8-10-19(14)27-16(3)12-24-21(22-5)25-13-18-17(4)20(26-6)15(2)11-23-18;/h7-11,16H,12-13H2,1-6H3,(H2,22,24,25);1H.
What are the key properties of 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111686405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).