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

C18H25IN4O — CID 111552387

IUPAC1-cyclohexyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NC1CCCCC1.I
InChIInChI=1S/C18H24N4O.HI/c1-19-18(22-15-10-6-3-7-11-15)20-12-16-13-23-17(21-16)14-8-4-2-5-9-14;/h2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3,(H2,19,20,22);1H
InChIKeyZRSKECUJITYJOE-UHFFFAOYSA-N
MW440.33 g/mol
LogP3.96
Rot. Bonds4

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

1-cyclohexyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111552387) has the molecular formula C18H25IN4O and a molecular weight of 440.33 g/mol. Its IUPAC name is 1-cyclohexyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111552387
Molecular FormulaC18H25IN4O
Molecular Weight440.33 g/mol
Exact Mass440.11
IUPAC Name1-cyclohexyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NC1CCCCC1.I
InChIInChI=1S/C18H24N4O.HI/c1-19-18(22-15-10-6-3-7-11-15)20-12-16-13-23-17(21-16)14-8-4-2-5-9-14;/h2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3,(H2,19,20,22);1H
InChIKeyZRSKECUJITYJOE-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
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

1-cyclopentyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111779619
1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111791017
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
CID 119146347
2-methyl-1-(4-methylcyclohexyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111794782
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 119152356
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980814
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553425
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111553621
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111552054
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 75425227
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111552389

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111552387) is 1-cyclohexyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1coc(-c2ccccc2)n1)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZRSKECUJITYJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.HI/c1-19-18(22-15-10-6-3-7-11-15)20-12-16-13-23-17(21-16)14-8-4-2-5-9-14;/h2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3,(H2,19,20,22);1H.
What are the key properties of 1-cyclohexyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
1-cyclohexyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 440.33 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111552387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).