1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C20H27IN4O — CID 111555660

IUPAC1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCc1cccc(C)n1.I
InChIInChI=1S/C20H26N4O.HI/c1-4-13-25-19-12-7-6-10-17(19)14-22-20(21-5-2)23-15-18-11-8-9-16(3)24-18;/h4,6-12H,1,5,13-15H2,2-3H3,(H2,21,22,23);1H
InChIKeyXHOPJPXPQUXDQK-UHFFFAOYSA-N
MW466.37 g/mol
LogP3.83
Rot. Bonds8

About 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111555660) has the molecular formula C20H27IN4O and a molecular weight of 466.37 g/mol. Its IUPAC name is 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111555660
Molecular FormulaC20H27IN4O
Molecular Weight466.37 g/mol
Exact Mass466.12
IUPAC Name1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCc1cccc(C)n1.I
InChIInChI=1S/C20H26N4O.HI/c1-4-13-25-19-12-7-6-10-17(19)14-22-20(21-5-2)23-15-18-11-8-9-16(3)24-18;/h4,6-12H,1,5,13-15H2,2-3H3,(H2,21,22,23);1H
InChIKeyXHOPJPXPQUXDQK-UHFFFAOYSA-N
XLogP3.83
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 53.83
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111556379
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556404
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111175645
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111982593
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111983161
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849694
1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849695
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982732
1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555311
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982824
1-(4-ethoxybutyl)-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555680

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111555660) is 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NCc1cccc(C)n1.I.
What is the InChIKey of 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XHOPJPXPQUXDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.HI/c1-4-13-25-19-12-7-6-10-17(19)14-22-20(21-5-2)23-15-18-11-8-9-16(3)24-18;/h4,6-12H,1,5,13-15H2,2-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 466.37 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111555660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).