2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C22H31IN4O3 — CID 111139520

IUPAC2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCCOc1ccccc1Oc1ncccc1CN/C(=N/C)NCC1CCCO1.I
InChIInChI=1S/C22H30N4O3.HI/c1-3-13-28-19-10-4-5-11-20(19)29-21-17(8-6-12-24-21)15-25-22(23-2)26-16-18-9-7-14-27-18;/h4-6,8,10-12,18H,3,7,9,13-16H2,1-2H3,(H2,23,25,26);1H
InChIKeyXSMTYLDQIZPUAB-UHFFFAOYSA-N
MW526.42 g/mol
LogP4.12
Rot. Bonds9

About 2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111139520) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111139520
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC Name2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCCOc1ccccc1Oc1ncccc1CN/C(=N/C)NCC1CCCO1.I
InChIInChI=1S/C22H30N4O3.HI/c1-3-13-28-19-10-4-5-11-20(19)29-21-17(8-6-12-24-21)15-25-22(23-2)26-16-18-9-7-14-27-18;/h4-6,8,10-12,18H,3,7,9,13-16H2,1-2H3,(H2,23,25,26);1H
InChIKeyXSMTYLDQIZPUAB-UHFFFAOYSA-N
XLogP4.12
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 54.12
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111260429
1-benzyl-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 110952764
2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138850
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138761
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138447
2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191111
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111406229
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111529292
2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111138980
2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111834955
2-methyl-1-(naphthalen-1-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138548
2-methyl-1-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905475

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111139520) is 2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCCOc1ccccc1Oc1ncccc1CN/C(=N/C)NCC1CCCO1.I.
What is the InChIKey of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is XSMTYLDQIZPUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-3-13-28-19-10-4-5-11-20(19)29-21-17(8-6-12-24-21)15-25-22(23-2)26-16-18-9-7-14-27-18;/h4-6,8,10-12,18H,3,7,9,13-16H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111139520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).