1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

C19H34IN3O2 — CID 111712441

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C19H33N3O2.HI/c1-4-6-17(11-13-23)15-22-19(20-5-2)21-12-14-24-18-9-7-16(3)8-10-18;/h7-10,17,23H,4-6,11-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyKREFLELJWSSPKG-UHFFFAOYSA-N
MW463.40 g/mol
LogP3.35
Rot. Bonds11

About 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111712441) has the molecular formula C19H34IN3O2 and a molecular weight of 463.40 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111712441
Molecular FormulaC19H34IN3O2
Molecular Weight463.40 g/mol
Exact Mass463.17
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C19H33N3O2.HI/c1-4-6-17(11-13-23)15-22-19(20-5-2)21-12-14-24-18-9-7-16(3)8-10-18;/h7-10,17,23H,4-6,11-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyKREFLELJWSSPKG-UHFFFAOYSA-N
XLogP3.35
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712670
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111713166
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111713104
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111713283
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277410
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111712426
1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277108
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712624
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111276628
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111712788
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712810
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111712719

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111712441) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is CCCC(CCO)C/N=C(\NCC)NCCOc1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is KREFLELJWSSPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2.HI/c1-4-6-17(11-13-23)15-22-19(20-5-2)21-12-14-24-18-9-7-16(3)8-10-18;/h7-10,17,23H,4-6,11-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 463.40 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111712441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).