1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

C18H25IN4O — CID 111791017

IUPAC1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1coc(-c2ccc(C)cc2)n1)NC1CCCC1.I
InChIInChI=1S/C18H24N4O.HI/c1-13-7-9-14(10-8-13)17-21-16(12-23-17)11-20-18(19-2)22-15-5-3-4-6-15;/h7-10,12,15H,3-6,11H2,1-2H3,(H2,19,20,22);1H
InChIKeyGTERQSMSCQAEOL-UHFFFAOYSA-N
MW440.33 g/mol
LogP3.88
Rot. Bonds4

About 1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111791017) has the molecular formula C18H25IN4O and a molecular weight of 440.33 g/mol. Its IUPAC name is 1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
PubChem CID111791017
Molecular FormulaC18H25IN4O
Molecular Weight440.33 g/mol
Exact Mass440.11
IUPAC Name1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1coc(-c2ccc(C)cc2)n1)NC1CCCC1.I
InChIInChI=1S/C18H24N4O.HI/c1-13-7-9-14(10-8-13)17-21-16(12-23-17)11-20-18(19-2)22-15-5-3-4-6-15;/h7-10,12,15H,3-6,11H2,1-2H3,(H2,19,20,22);1H
InChIKeyGTERQSMSCQAEOL-UHFFFAOYSA-N
XLogP3.88
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 53.88
H-Bond Donors ≤ 52
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

2-methyl-1-(4-methylcyclohexyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111794782
1-cyclohexyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552387
1-cyclopentyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111779619
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403841
N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441581
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 109457255
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111590274
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111592113
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111591517
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393256
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
CID 119146347
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590686

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 111791017) is 1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1coc(-c2ccc(C)cc2)n1)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is GTERQSMSCQAEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.HI/c1-13-7-9-14(10-8-13)17-21-16(12-23-17)11-20-18(19-2)22-15-5-3-4-6-15;/h7-10,12,15H,3-6,11H2,1-2H3,(H2,19,20,22);1H.
What are the key properties of 1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 440.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111791017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).