1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

C17H38IN3O3 — CID 111715050

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCOCCOC.I
InChIInChI=1S/C17H37N3O3.HI/c1-5-18-17(19-8-6-10-23-12-11-22-4)20-14-16(7-9-21)13-15(2)3;/h15-16,21H,5-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyIIAKXGNDWMYVAR-UHFFFAOYSA-N
MW459.41 g/mol
LogP2.26
Rot. Bonds14

About 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111715050) has the molecular formula C17H38IN3O3 and a molecular weight of 459.41 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
PubChem CID111715050
Molecular FormulaC17H38IN3O3
Molecular Weight459.41 g/mol
Exact Mass459.20
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCOCCOC.I
InChIInChI=1S/C17H37N3O3.HI/c1-5-18-17(19-8-6-10-23-12-11-22-4)20-14-16(7-9-21)13-15(2)3;/h15-16,21H,5-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyIIAKXGNDWMYVAR-UHFFFAOYSA-N
XLogP2.26
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111715051
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-methoxyethyl)guanidine
CID 111544953
methyl 5-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111715794
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548324
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111715057
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111715245
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111714875
ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111714663
1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180120
1-(3-ethoxypropyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714833
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111712426

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111715050) is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(CCO)CC(C)C)NCCCOCCOC.I.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The InChIKey is IIAKXGNDWMYVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O3.HI/c1-5-18-17(19-8-6-10-23-12-11-22-4)20-14-16(7-9-21)13-15(2)3;/h15-16,21H,5-14H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 459.41 g/mol, XLogP of 2.26, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111715050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).