1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide

C20H34IN3O2 — CID 111813289

IUPAC1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C2(C/N=C(\N)NC(C)(C)C)CCCCC2)cc1OC.I
InChIInChI=1S/C20H33N3O2.HI/c1-19(2,3)23-18(21)22-14-20(11-7-6-8-12-20)15-9-10-16(24-4)17(13-15)25-5;/h9-10,13H,6-8,11-12,14H2,1-5H3,(H3,21,22,23);1H
InChIKeyCPIQXBVOFLOXHA-UHFFFAOYSA-N
MW475.42 g/mol
LogP4.23
Rot. Bonds5

About 1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide

1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide (PubChem CID 111813289) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is 1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide
PubChem CID111813289
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC Name1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C2(C/N=C(\N)NC(C)(C)C)CCCCC2)cc1OC.I
InChIInChI=1S/C20H33N3O2.HI/c1-19(2,3)23-18(21)22-14-20(11-7-6-8-12-20)15-9-10-16(24-4)17(13-15)25-5;/h9-10,13H,6-8,11-12,14H2,1-5H3,(H3,21,22,23);1H
InChIKeyCPIQXBVOFLOXHA-UHFFFAOYSA-N
XLogP4.23
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 54.23
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-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine
CID 111335934
1-(3,4-dimethoxyphenyl)-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
CID 111081360
2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111580915
[1-(3,4-dimethoxyphenyl)cyclopentyl]methanol
CID 13128207
1-tert-butyl-2-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]guanidine
CID 111094844
2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-propylguanidine
CID 111081352
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 110912009
1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078463
2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111580853
N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]propan-2-amine
CID 62594582
1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080864
2-[[1-(3-fluorophenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110926714

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide (CID 111813289) is 1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide is COc1ccc(C2(C/N=C(\N)NC(C)(C)C)CCCCC2)cc1OC.I.
What is the InChIKey of 1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide?
The InChIKey is CPIQXBVOFLOXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-19(2,3)23-18(21)22-14-20(11-7-6-8-12-20)15-9-10-16(24-4)17(13-15)25-5;/h9-10,13H,6-8,11-12,14H2,1-5H3,(H3,21,22,23);1H.
What are the key properties of 1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide?
1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111813289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).