1-butyl-2-[3-[cyclohexyl(methyl)amino]propyl]guanidine;hydroiodide

C15H33IN4 — CID 111057333

IUPAC1-butyl-2-[3-[cyclohexyl(methyl)amino]propyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CCCN(C)C1CCCCC1.I
InChIInChI=1S/C15H32N4.HI/c1-3-4-11-17-15(16)18-12-8-13-19(2)14-9-6-5-7-10-14;/h14H,3-13H2,1-2H3,(H3,16,17,18);1H
InChIKeyLXZLTPRUQHHIGU-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.96
Rot. Bonds8

About 1-butyl-2-[3-[cyclohexyl(methyl)amino]propyl]guanidine;hydroiodide

1-butyl-2-[3-[cyclohexyl(methyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111057333) has the molecular formula C15H33IN4 and a molecular weight of 396.36 g/mol. Its IUPAC name is 1-butyl-2-[3-[cyclohexyl(methyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[3-[cyclohexyl(methyl)amino]propyl]guanidine;hydroiodide
PubChem CID111057333
Molecular FormulaC15H33IN4
Molecular Weight396.36 g/mol
Exact Mass396.17
IUPAC Name1-butyl-2-[3-[cyclohexyl(methyl)amino]propyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/CCCN(C)C1CCCCC1.I
InChIInChI=1S/C15H32N4.HI/c1-3-4-11-17-15(16)18-12-8-13-19(2)14-9-6-5-7-10-14;/h14H,3-13H2,1-2H3,(H3,16,17,18);1H
InChIKeyLXZLTPRUQHHIGU-UHFFFAOYSA-N
XLogP2.96
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.96
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'}

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Related Compounds

1-[3-[cyclohexyl(methyl)amino]propyl]-2-propylguanidine
CID 55063814
1-[2-[cyclohexyl(methyl)amino]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111057263
2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111057350
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111804104
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227628
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 110936978
2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide
CID 111035473
1-butyl-3-[3-[cyclohexyl(methyl)amino]propyl]-1,2-dimethylguanidine;hydroiodide
CID 111160377
1-butyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111066546
N-butyl-N-methylcyclohexanamine;hydrochloride
CID 174640226
1-butyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111032905
1-(3-cyclohexylpropyl)-2-propylguanidine
CID 111062802

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-[cyclohexyl(methyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[3-[cyclohexyl(methyl)amino]propyl]guanidine;hydroiodide (CID 111057333) is 1-butyl-2-[3-[cyclohexyl(methyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[3-[cyclohexyl(methyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[3-[cyclohexyl(methyl)amino]propyl]guanidine;hydroiodide is CCCCN/C(N)=N/CCCN(C)C1CCCCC1.I.
What is the InChIKey of 1-butyl-2-[3-[cyclohexyl(methyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is LXZLTPRUQHHIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4.HI/c1-3-4-11-17-15(16)18-12-8-13-19(2)14-9-6-5-7-10-14;/h14H,3-13H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 1-butyl-2-[3-[cyclohexyl(methyl)amino]propyl]guanidine;hydroiodide?
1-butyl-2-[3-[cyclohexyl(methyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 396.36 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-[cyclohexyl(methyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111057333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).