1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide

C16H34IN3O — CID 111837082

IUPAC1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(OC)C(C)(C)C)NC1CCC(C)CC1.I
InChIInChI=1S/C16H33N3O.HI/c1-12-7-9-13(10-8-12)19-15(17-5)18-11-14(20-6)16(2,3)4;/h12-14H,7-11H2,1-6H3,(H2,17,18,19);1H
InChIKeyJITJGBWREKUPAI-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.41
Rot. Bonds4

About 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide

1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide (PubChem CID 111837082) has the molecular formula C16H34IN3O and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
PubChem CID111837082
Molecular FormulaC16H34IN3O
Molecular Weight411.37 g/mol
Exact Mass411.17
IUPAC Name1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(OC)C(C)(C)C)NC1CCC(C)CC1.I
InChIInChI=1S/C16H33N3O.HI/c1-12-7-9-13(10-8-12)19-15(17-5)18-11-14(20-6)16(2,3)4;/h12-14H,7-11H2,1-6H3,(H2,17,18,19);1H
InChIKeyJITJGBWREKUPAI-UHFFFAOYSA-N
XLogP3.41
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111548947
N-cyclohexyl-3-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111710024
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111711332
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256928
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111257086
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-propan-2-ylguanidine
CID 111834651
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111764337
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255649
2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778538
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 119156705
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine
CID 111710335
methyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate
CID 111256031

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide (CID 111837082) is 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide is C/N=C(\NCC(OC)C(C)(C)C)NC1CCC(C)CC1.I.
What is the InChIKey of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The InChIKey is JITJGBWREKUPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O.HI/c1-12-7-9-13(10-8-12)19-15(17-5)18-11-14(20-6)16(2,3)4;/h12-14H,7-11H2,1-6H3,(H2,17,18,19);1H.
What are the key properties of 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide has a molecular weight of 411.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111837082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).