3-amino-1-(4,4-dimethylcyclohexyl)-2-(2-methoxyethyl)-1-methylguanidine

C13H28N4O — CID 104887750

IUPAC3-amino-1-(4,4-dimethylcyclohexyl)-2-(2-methoxyethyl)-1-methylguanidine
SMILESCOCC/N=C(\NN)N(C)C1CCC(C)(C)CC1
InChIInChI=1S/C13H28N4O/c1-13(2)7-5-11(6-8-13)17(3)12(16-14)15-9-10-18-4/h11H,5-10,14H2,1-4H3,(H,15,16)
InChIKeyQOZIWFDZSGXNCE-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.35
Rot. Bonds4

About 3-amino-1-(4,4-dimethylcyclohexyl)-2-(2-methoxyethyl)-1-methylguanidine

3-amino-1-(4,4-dimethylcyclohexyl)-2-(2-methoxyethyl)-1-methylguanidine (PubChem CID 104887750) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-amino-1-(4,4-dimethylcyclohexyl)-2-(2-methoxyethyl)-1-methylguanidine.

Molecular Properties

Compound Name3-amino-1-(4,4-dimethylcyclohexyl)-2-(2-methoxyethyl)-1-methylguanidine
PubChem CID104887750
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Name3-amino-1-(4,4-dimethylcyclohexyl)-2-(2-methoxyethyl)-1-methylguanidine
SMILESCOCC/N=C(\NN)N(C)C1CCC(C)(C)CC1
InChIInChI=1S/C13H28N4O/c1-13(2)7-5-11(6-8-13)17(3)12(16-14)15-9-10-18-4/h11H,5-10,14H2,1-4H3,(H,15,16)
InChIKeyQOZIWFDZSGXNCE-UHFFFAOYSA-N
XLogP1.35
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-amino-1-(4,4-dimethylcyclohexyl)-2-(2-methoxyethyl)-1-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4,4-dimethylcyclohexyl)-2-(2-methoxyethyl)-1-methylguanidine?
The IUPAC name of 3-amino-1-(4,4-dimethylcyclohexyl)-2-(2-methoxyethyl)-1-methylguanidine (CID 104887750) is 3-amino-1-(4,4-dimethylcyclohexyl)-2-(2-methoxyethyl)-1-methylguanidine.
What is the SMILES notation for 3-amino-1-(4,4-dimethylcyclohexyl)-2-(2-methoxyethyl)-1-methylguanidine?
The canonical SMILES for 3-amino-1-(4,4-dimethylcyclohexyl)-2-(2-methoxyethyl)-1-methylguanidine is COCC/N=C(\NN)N(C)C1CCC(C)(C)CC1.
What is the InChIKey of 3-amino-1-(4,4-dimethylcyclohexyl)-2-(2-methoxyethyl)-1-methylguanidine?
The InChIKey is QOZIWFDZSGXNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O/c1-13(2)7-5-11(6-8-13)17(3)12(16-14)15-9-10-18-4/h11H,5-10,14H2,1-4H3,(H,15,16).
What are the key properties of 3-amino-1-(4,4-dimethylcyclohexyl)-2-(2-methoxyethyl)-1-methylguanidine?
3-amino-1-(4,4-dimethylcyclohexyl)-2-(2-methoxyethyl)-1-methylguanidine has a molecular weight of 256.39 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4,4-dimethylcyclohexyl)-2-(2-methoxyethyl)-1-methylguanidine is sourced from PubChem (CID 104887750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).