2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine;hydroiodide

C14H28IN3O — CID 91644029

IUPAC2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine;hydroiodide
SMILESCCCCOC1CC(/N=C(\N)NC2CC2)C1(C)C.I
InChIInChI=1S/C14H27N3O.HI/c1-4-5-8-18-12-9-11(14(12,2)3)17-13(15)16-10-6-7-10;/h10-12H,4-9H2,1-3H3,(H3,15,16,17);1H
InChIKeyQMZQMNRBOOILMH-UHFFFAOYSA-N
MW381.30 g/mol
LogP2.65
Rot. Bonds6

About 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine;hydroiodide

2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine;hydroiodide (PubChem CID 91644029) has the molecular formula C14H28IN3O and a molecular weight of 381.30 g/mol. Its IUPAC name is 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine;hydroiodide
PubChem CID91644029
Molecular FormulaC14H28IN3O
Molecular Weight381.30 g/mol
Exact Mass381.13
IUPAC Name2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine;hydroiodide
SMILESCCCCOC1CC(/N=C(\N)NC2CC2)C1(C)C.I
InChIInChI=1S/C14H27N3O.HI/c1-4-5-8-18-12-9-11(14(12,2)3)17-13(15)16-10-6-7-10;/h10-12H,4-9H2,1-3H3,(H3,15,16,17);1H
InChIKeyQMZQMNRBOOILMH-UHFFFAOYSA-N
XLogP2.65
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 52.65
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 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine;hydroiodide?
The IUPAC name of 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine;hydroiodide (CID 91644029) is 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine;hydroiodide.
What is the SMILES notation for 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine;hydroiodide?
The canonical SMILES for 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine;hydroiodide is CCCCOC1CC(/N=C(\N)NC2CC2)C1(C)C.I.
What is the InChIKey of 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine;hydroiodide?
The InChIKey is QMZQMNRBOOILMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O.HI/c1-4-5-8-18-12-9-11(14(12,2)3)17-13(15)16-10-6-7-10;/h10-12H,4-9H2,1-3H3,(H3,15,16,17);1H.
What are the key properties of 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine;hydroiodide?
2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine;hydroiodide has a molecular weight of 381.30 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine;hydroiodide is sourced from PubChem (CID 91644029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).