1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide

C13H28IN3 — CID 109470049

IUPAC1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCC1(CC)CCC1.I
InChIInChI=1S/C13H27N3.HI/c1-4-6-10-15-12(14-3)16-11-13(5-2)8-7-9-13;/h4-11H2,1-3H3,(H2,14,15,16);1H
InChIKeyZVPBGXDMYMFTGQ-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.15
Rot. Bonds6

About 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide

1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109470049) has the molecular formula C13H28IN3 and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID109470049
Molecular FormulaC13H28IN3
Molecular Weight353.29 g/mol
Exact Mass353.13
IUPAC Name1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCC1(CC)CCC1.I
InChIInChI=1S/C13H27N3.HI/c1-4-6-10-15-12(14-3)16-11-13(5-2)8-7-9-13;/h4-11H2,1-3H3,(H2,14,15,16);1H
InChIKeyZVPBGXDMYMFTGQ-UHFFFAOYSA-N
XLogP3.15
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109468806
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109468807
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109469266
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine
CID 109469267
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109469511
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109469512
1-(2,2-Difluoroethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine
CID 109469530
1-(2,2-Difluoroethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109469866
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(3-fluoropropyl)guanidine
CID 109470206
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109470515
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-(5,5,5-trifluoropentyl)guanidine
CID 109470516
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 109470635

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide (CID 109470049) is 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide is CCCCN/C(=N\C)NCC1(CC)CCC1.I.
What is the InChIKey of 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is ZVPBGXDMYMFTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3.HI/c1-4-6-10-15-12(14-3)16-11-13(5-2)8-7-9-13;/h4-11H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide?
1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 353.29 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109470049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).