1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C18H33IN4O2 — CID 111710896

IUPAC1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ncccc1CN/C(=N/C)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C18H32N4O2.HI/c1-7-11-24-16-14(9-8-10-20-16)12-21-17(19-5)22-13-15(23-6)18(2,3)4;/h8-10,15H,7,11-13H2,1-6H3,(H2,19,21,22);1H
InChIKeyADQYGDXHHIRDBK-UHFFFAOYSA-N
MW464.39 g/mol
LogP3.21
Rot. Bonds8

About 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111710896) has the molecular formula C18H33IN4O2 and a molecular weight of 464.39 g/mol. Its IUPAC name is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111710896
Molecular FormulaC18H33IN4O2
Molecular Weight464.39 g/mol
Exact Mass464.16
IUPAC Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ncccc1CN/C(=N/C)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C18H32N4O2.HI/c1-7-11-24-16-14(9-8-10-20-16)12-21-17(19-5)22-13-15(23-6)18(2,3)4;/h8-10,15H,7,11-13H2,1-6H3,(H2,19,21,22);1H
InChIKeyADQYGDXHHIRDBK-UHFFFAOYSA-N
XLogP3.21
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.21
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-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111710259
1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110952639
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111611373
2-methyl-1-[(2-propoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968263
2-methyl-1-propan-2-yl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111125546
2-methyl-1-[(2-propoxy-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472870
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180252
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111673971
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111957670
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111595009
1-(2-ethylbutyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111890450
1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine
CID 111150836

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111710896) is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCCOc1ncccc1CN/C(=N/C)NCC(OC)C(C)(C)C.I.
What is the InChIKey of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is ADQYGDXHHIRDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2.HI/c1-7-11-24-16-14(9-8-10-20-16)12-21-17(19-5)22-13-15(23-6)18(2,3)4;/h8-10,15H,7,11-13H2,1-6H3,(H2,19,21,22);1H.
What are the key properties of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 464.39 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111710896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).