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

C20H36IN3O — CID 111713104

IUPAC1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCc1ccc(C)cc1C.I
InChIInChI=1S/C20H35N3O.HI/c1-5-7-18(11-13-24)15-23-20(21-6-2)22-12-10-19-9-8-16(3)14-17(19)4;/h8-9,14,18,24H,5-7,10-13,15H2,1-4H3,(H2,21,22,23);1H
InChIKeyBIDVLVYBTFKPDQ-UHFFFAOYSA-N
MW461.43 g/mol
LogP3.82
Rot. Bonds10

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

1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (PubChem CID 111713104) has the molecular formula C20H36IN3O and a molecular weight of 461.43 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
PubChem CID111713104
Molecular FormulaC20H36IN3O
Molecular Weight461.43 g/mol
Exact Mass461.19
IUPAC Name1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCc1ccc(C)cc1C.I
InChIInChI=1S/C20H35N3O.HI/c1-5-7-18(11-13-24)15-23-20(21-6-2)22-12-10-19-9-8-16(3)14-17(19)4;/h8-9,14,18,24H,5-7,10-13,15H2,1-4H3,(H2,21,22,23);1H
InChIKeyBIDVLVYBTFKPDQ-UHFFFAOYSA-N
XLogP3.82
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111713166
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111712441
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712150
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111715607
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712624
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111712788
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111712719
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712764
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 109393709
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111712792
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111712778

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (CID 111713104) is 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is CCCC(CCO)C/N=C(\NCC)NCCc1ccc(C)cc1C.I.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The InChIKey is BIDVLVYBTFKPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O.HI/c1-5-7-18(11-13-24)15-23-20(21-6-2)22-12-10-19-9-8-16(3)14-17(19)4;/h8-9,14,18,24H,5-7,10-13,15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide has a molecular weight of 461.43 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111713104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).