1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide

C20H28IN3O — CID 111983648

IUPAC1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)cc1)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C20H27N3O.HI/c1-4-21-20(23-14-17-5-7-19(24)8-6-17)22-10-9-18-12-15(2)11-16(3)13-18;/h5-8,11-13,24H,4,9-10,14H2,1-3H3,(H2,21,22,23);1H
InChIKeyKJLZONKTNKQUTP-UHFFFAOYSA-N
MW453.37 g/mol
LogP3.92
Rot. Bonds6

About 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide

1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111983648) has the molecular formula C20H28IN3O and a molecular weight of 453.37 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111983648
Molecular FormulaC20H28IN3O
Molecular Weight453.37 g/mol
Exact Mass453.13
IUPAC Name1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)cc1)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C20H27N3O.HI/c1-4-21-20(23-14-17-5-7-19(24)8-6-17)22-10-9-18-12-15(2)11-16(3)13-18;/h5-8,11-13,24H,4,9-10,14H2,1-3H3,(H2,21,22,23);1H
InChIKeyKJLZONKTNKQUTP-UHFFFAOYSA-N
XLogP3.92
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.92
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

4-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111649470
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295552
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111395307
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111128660
3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111649135
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111649047
1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111160876
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111649697
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-methylguanidine
CID 111648670
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111649353
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111649431
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111783186

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide (CID 111983648) is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(O)cc1)NCCc1cc(C)cc(C)c1.I.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KJLZONKTNKQUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O.HI/c1-4-21-20(23-14-17-5-7-19(24)8-6-17)22-10-9-18-12-15(2)11-16(3)13-18;/h5-8,11-13,24H,4,9-10,14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111983648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).