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

C17H23IN4O — CID 110952173

IUPAC1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CN/C(=N/C)NCc2ccccc2)ccn1.I
InChIInChI=1S/C17H22N4O.HI/c1-3-22-16-11-15(9-10-19-16)13-21-17(18-2)20-12-14-7-5-4-6-8-14;/h4-11H,3,12-13H2,1-2H3,(H2,18,20,21);1H
InChIKeySYHMFFWUFLTAFN-UHFFFAOYSA-N
MW426.30 g/mol
LogP2.96
Rot. Bonds6

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

1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 110952173) has the molecular formula C17H23IN4O and a molecular weight of 426.30 g/mol. Its IUPAC name is 1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID110952173
Molecular FormulaC17H23IN4O
Molecular Weight426.30 g/mol
Exact Mass426.09
IUPAC Name1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CN/C(=N/C)NCc2ccccc2)ccn1.I
InChIInChI=1S/C17H22N4O.HI/c1-3-22-16-11-15(9-10-19-16)13-21-17(18-2)20-12-14-7-5-4-6-8-14;/h4-11H,3,12-13H2,1-2H3,(H2,18,20,21);1H
InChIKeySYHMFFWUFLTAFN-UHFFFAOYSA-N
XLogP2.96
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(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]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967624
1-benzyl-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111758635
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125868
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111233262
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111857054
4-[[[N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875348
1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111607506
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111129252
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941231
1-butyl-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111150670

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 110952173) is 1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide is CCOc1cc(CN/C(=N/C)NCc2ccccc2)ccn1.I.
What is the InChIKey of 1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is SYHMFFWUFLTAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.HI/c1-3-22-16-11-15(9-10-19-16)13-21-17(18-2)20-12-14-7-5-4-6-8-14;/h4-11H,3,12-13H2,1-2H3,(H2,18,20,21);1H.
What are the key properties of 1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 426.30 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110952173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).