1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide

C21H34IN3O2 — CID 110957179

IUPAC1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccc(OC)cc2)CCOCC1)NC1CCCCC1.I
InChIInChI=1S/C21H33N3O2.HI/c1-22-20(24-18-6-4-3-5-7-18)23-16-21(12-14-26-15-13-21)17-8-10-19(25-2)11-9-17;/h8-11,18H,3-7,12-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyNAGSFWQQQQTKLH-UHFFFAOYSA-N
MW487.43 g/mol
LogP3.86
Rot. Bonds5

About 1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide

1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 110957179) has the molecular formula C21H34IN3O2 and a molecular weight of 487.43 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID110957179
Molecular FormulaC21H34IN3O2
Molecular Weight487.43 g/mol
Exact Mass487.17
IUPAC Name1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccc(OC)cc2)CCOCC1)NC1CCCCC1.I
InChIInChI=1S/C21H33N3O2.HI/c1-22-20(24-18-6-4-3-5-7-18)23-16-21(12-14-26-15-13-21)17-8-10-19(25-2)11-9-17;/h8-11,18H,3-7,12-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyNAGSFWQQQQTKLH-UHFFFAOYSA-N
XLogP3.86
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 53.86
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-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 110992196
1-cyclopentyl-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110989990
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442602
1-cyclohexyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 75532682
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439674
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111081339
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 111833822
1-hexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111161161
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169363
1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217680
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644538
1-cyclopentyl-3-[[1-(4-methoxyphenyl)cyclopropyl]methyl]urea
CID 113214574

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 110957179) is 1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCC1(c2ccc(OC)cc2)CCOCC1)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is NAGSFWQQQQTKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2.HI/c1-22-20(24-18-6-4-3-5-7-18)23-16-21(12-14-26-15-13-21)17-8-10-19(25-2)11-9-17;/h8-11,18H,3-7,12-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110957179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).