1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

C13H30IN3O — CID 111151709

IUPAC1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCOCCC(C)C.I
InChIInChI=1S/C13H29N3O.HI/c1-5-6-8-15-13(14-4)16-9-11-17-10-7-12(2)3;/h12H,5-11H2,1-4H3,(H2,14,15,16);1H
InChIKeyOTSBRIKCCILZIG-UHFFFAOYSA-N
MW371.31 g/mol
LogP2.63
Rot. Bonds9

About 1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (PubChem CID 111151709) has the molecular formula C13H30IN3O and a molecular weight of 371.31 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
PubChem CID111151709
Molecular FormulaC13H30IN3O
Molecular Weight371.31 g/mol
Exact Mass371.14
IUPAC Name1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCOCCC(C)C.I
InChIInChI=1S/C13H29N3O.HI/c1-5-6-8-15-13(14-4)16-9-11-17-10-7-12(2)3;/h12H,5-11H2,1-4H3,(H2,14,15,16);1H
InChIKeyOTSBRIKCCILZIG-UHFFFAOYSA-N
XLogP2.63
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111494846
1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111150099
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111971083
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971648
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide
CID 111970986
ethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate
CID 111971352
tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886288
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111718679
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904524
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111499351

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (CID 111151709) is 1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is CCCCN/C(=N\C)NCCOCCC(C)C.I.
What is the InChIKey of 1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The InChIKey is OTSBRIKCCILZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O.HI/c1-5-6-8-15-13(14-4)16-9-11-17-10-7-12(2)3;/h12H,5-11H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide has a molecular weight of 371.31 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111151709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).