1-butan-2-yl-2-(3-butoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide

C15H32IN3O — CID 111757565

IUPAC1-butan-2-yl-2-(3-butoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide
SMILESCCCCOC1CC(/N=C(\N)NC(C)CC)C1(C)C.I
InChIInChI=1S/C15H31N3O.HI/c1-6-8-9-19-13-10-12(15(13,4)5)18-14(16)17-11(3)7-2;/h11-13H,6-10H2,1-5H3,(H3,16,17,18);1H
InChIKeyLMXVGRRHYHKTJU-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.29
Rot. Bonds7

About 1-butan-2-yl-2-(3-butoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide

1-butan-2-yl-2-(3-butoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide (PubChem CID 111757565) has the molecular formula C15H32IN3O and a molecular weight of 397.35 g/mol. Its IUPAC name is 1-butan-2-yl-2-(3-butoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-(3-butoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide
PubChem CID111757565
Molecular FormulaC15H32IN3O
Molecular Weight397.35 g/mol
Exact Mass397.16
IUPAC Name1-butan-2-yl-2-(3-butoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide
SMILESCCCCOC1CC(/N=C(\N)NC(C)CC)C1(C)C.I
InChIInChI=1S/C15H31N3O.HI/c1-6-8-9-19-13-10-12(15(13,4)5)18-14(16)17-11(3)7-2;/h11-13H,6-10H2,1-5H3,(H3,16,17,18);1H
InChIKeyLMXVGRRHYHKTJU-UHFFFAOYSA-N
XLogP3.29
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-(3-butoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-(3-butoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide (CID 111757565) is 1-butan-2-yl-2-(3-butoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-(3-butoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-(3-butoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide is CCCCOC1CC(/N=C(\N)NC(C)CC)C1(C)C.I.
What is the InChIKey of 1-butan-2-yl-2-(3-butoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide?
The InChIKey is LMXVGRRHYHKTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O.HI/c1-6-8-9-19-13-10-12(15(13,4)5)18-14(16)17-11(3)7-2;/h11-13H,6-10H2,1-5H3,(H3,16,17,18);1H.
What are the key properties of 1-butan-2-yl-2-(3-butoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide?
1-butan-2-yl-2-(3-butoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide has a molecular weight of 397.35 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-(3-butoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide is sourced from PubChem (CID 111757565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).