1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

C15H27IN4O2 — CID 111607506

IUPAC1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CN/C(=N/C)NCC(C)(C)OC)ccn1.I
InChIInChI=1S/C15H26N4O2.HI/c1-6-21-13-9-12(7-8-17-13)10-18-14(16-4)19-11-15(2,3)20-5;/h7-9H,6,10-11H2,1-5H3,(H2,16,18,19);1H
InChIKeyIQOATBDVJVVDGV-UHFFFAOYSA-N
MW422.31 g/mol
LogP2.19
Rot. Bonds7

About 1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111607506) has the molecular formula C15H27IN4O2 and a molecular weight of 422.31 g/mol. Its IUPAC name is 1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111607506
Molecular FormulaC15H27IN4O2
Molecular Weight422.31 g/mol
Exact Mass422.12
IUPAC Name1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CN/C(=N/C)NCC(C)(C)OC)ccn1.I
InChIInChI=1S/C15H26N4O2.HI/c1-6-21-13-9-12(7-8-17-13)10-18-14(16-4)19-11-15(2,3)20-5;/h7-9H,6,10-11H2,1-5H3,(H2,16,18,19);1H
InChIKeyIQOATBDVJVVDGV-UHFFFAOYSA-N
XLogP2.19
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 52.19
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-ethoxy-4-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320189
1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 110952173
1-[(4-chlorophenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131711
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243711
1-[(2-ethoxy-4-pyridinyl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625421
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125868
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941231
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967624
4-[[[N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875348
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321349
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228262
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605227

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (CID 111607506) is 1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is CCOc1cc(CN/C(=N/C)NCC(C)(C)OC)ccn1.I.
What is the InChIKey of 1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is IQOATBDVJVVDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2.HI/c1-6-21-13-9-12(7-8-17-13)10-18-14(16-4)19-11-15(2,3)20-5;/h7-9H,6,10-11H2,1-5H3,(H2,16,18,19);1H.
What are the key properties of 1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 422.31 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111607506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).