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

C18H32IN3O2 — CID 111277108

IUPAC1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)(CC)CC)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C18H31N3O2.HI/c1-5-18(22,6-2)14-21-17(19-7-3)20-12-13-23-16-10-8-15(4)9-11-16;/h8-11,22H,5-7,12-14H2,1-4H3,(H2,19,20,21);1H
InChIKeySIXSIVQPKSYCBV-UHFFFAOYSA-N
MW449.38 g/mol
LogP3.10
Rot. Bonds9

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

1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111277108) has the molecular formula C18H32IN3O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111277108
Molecular FormulaC18H32IN3O2
Molecular Weight449.38 g/mol
Exact Mass449.15
IUPAC Name1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)(CC)CC)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C18H31N3O2.HI/c1-5-18(22,6-2)14-21-17(19-7-3)20-12-13-23-16-10-8-15(4)9-11-16;/h8-11,22H,5-7,12-14H2,1-4H3,(H2,19,20,21);1H
InChIKeySIXSIVQPKSYCBV-UHFFFAOYSA-N
XLogP3.10
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 53.10
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-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111654263
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276791
2-(2-cyclopropylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111604669
methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide
CID 111276424
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276688
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methylphenoxy)propyl]guanidine
CID 110940236
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276717
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111276628
2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111764850
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276640
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111606212
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111277854

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111277108) is 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)(CC)CC)NCCOc1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is SIXSIVQPKSYCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2.HI/c1-5-18(22,6-2)14-21-17(19-7-3)20-12-13-23-16-10-8-15(4)9-11-16;/h8-11,22H,5-7,12-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111277108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).