1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide

C17H30IN3O — CID 111360950

IUPAC1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1C)NCCCCCOC.I
InChIInChI=1S/C17H29N3O.HI/c1-4-18-17(19-12-8-5-9-13-21-3)20-14-16-11-7-6-10-15(16)2;/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyXPOFXSFBXASJFT-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.48
Rot. Bonds9

About 1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111360950) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111360950
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1C)NCCCCCOC.I
InChIInChI=1S/C17H29N3O.HI/c1-4-18-17(19-12-8-5-9-13-21-3)20-14-16-11-7-6-10-15(16)2;/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyXPOFXSFBXASJFT-UHFFFAOYSA-N
XLogP3.48
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111174534
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111881403
1-ethyl-3-(5-methoxypentyl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690318
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
CID 111576912
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111174315
1-ethyl-3-hexyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111161924
1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111360023
1-ethyl-3-(5-methoxypentyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968659
1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111360555
1-ethyl-3-(5-methoxypentyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111245139
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111636394
2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111790453

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111360950) is 1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1C)NCCCCCOC.I.
What is the InChIKey of 1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XPOFXSFBXASJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-4-18-17(19-12-8-5-9-13-21-3)20-14-16-11-7-6-10-15(16)2;/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111360950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).