2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide

C14H31IN4O — CID 110927467

IUPAC2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCCN/C(N)=N/CC1(N(C)C)CCCC(C)C1.I
InChIInChI=1S/C14H30N4O.HI/c1-12-6-5-7-14(10-12,18(2)3)11-17-13(15)16-8-9-19-4;/h12H,5-11H2,1-4H3,(H3,15,16,17);1H
InChIKeyCRIUCGXYZZCGPJ-UHFFFAOYSA-N
MW398.33 g/mol
LogP1.67
Rot. Bonds6

About 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide

2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 110927467) has the molecular formula C14H31IN4O and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID110927467
Molecular FormulaC14H31IN4O
Molecular Weight398.33 g/mol
Exact Mass398.15
IUPAC Name2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCCN/C(N)=N/CC1(N(C)C)CCCC(C)C1.I
InChIInChI=1S/C14H30N4O.HI/c1-12-6-5-7-14(10-12,18(2)3)11-17-13(15)16-8-9-19-4;/h12H,5-11H2,1-4H3,(H3,15,16,17);1H
InChIKeyCRIUCGXYZZCGPJ-UHFFFAOYSA-N
XLogP1.67
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide (CID 110927467) is 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide is COCCN/C(N)=N/CC1(N(C)C)CCCC(C)C1.I.
What is the InChIKey of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is CRIUCGXYZZCGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O.HI/c1-12-6-5-7-14(10-12,18(2)3)11-17-13(15)16-8-9-19-4;/h12H,5-11H2,1-4H3,(H3,15,16,17);1H.
What are the key properties of 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide?
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 398.33 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 110927467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).