1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide

C17H28IN3O2 — CID 111244938

IUPAC1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC1(O)CCOCC1.I
InChIInChI=1S/C17H27N3O2.HI/c1-3-18-16(19-12-15-6-4-14(2)5-7-15)20-13-17(21)8-10-22-11-9-17;/h4-7,21H,3,8-13H2,1-2H3,(H2,18,19,20);1H
InChIKeySLWSVQLFKFAKTJ-UHFFFAOYSA-N
MW433.33 g/mol
LogP2.21
Rot. Bonds5

About 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111244938) has the molecular formula C17H28IN3O2 and a molecular weight of 433.33 g/mol. Its IUPAC name is 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111244938
Molecular FormulaC17H28IN3O2
Molecular Weight433.33 g/mol
Exact Mass433.12
IUPAC Name1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC1(O)CCOCC1.I
InChIInChI=1S/C17H27N3O2.HI/c1-3-18-16(19-12-15-6-4-14(2)5-7-15)20-13-17(21)8-10-22-11-9-17;/h4-7,21H,3,8-13H2,1-2H3,(H2,18,19,20);1H
InChIKeySLWSVQLFKFAKTJ-UHFFFAOYSA-N
XLogP2.21
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111184113
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411744
1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111908338
1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111908339
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413782
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111231398
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111232420
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525111
1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181906
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999558
2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 110952204
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111827528

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111244938) is 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1)NCC1(O)CCOCC1.I.
What is the InChIKey of 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is SLWSVQLFKFAKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.HI/c1-3-18-16(19-12-15-6-4-14(2)5-7-15)20-13-17(21)8-10-22-11-9-17;/h4-7,21H,3,8-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 433.33 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111244938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).