1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C13H23IN4 — CID 75534590

IUPAC1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCc1ccccn1.I
InChIInChI=1S/C13H22N4.HI/c1-4-11(2)17-13(14-3)16-10-8-12-7-5-6-9-15-12;/h5-7,9,11H,4,8,10H2,1-3H3,(H2,14,16,17);1H
InChIKeyQSBUUFLLFCNTRE-UHFFFAOYSA-N
MW362.26 g/mol
LogP2.21
Rot. Bonds5

About 1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 75534590) has the molecular formula C13H23IN4 and a molecular weight of 362.26 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID75534590
Molecular FormulaC13H23IN4
Molecular Weight362.26 g/mol
Exact Mass362.10
IUPAC Name1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCc1ccccn1.I
InChIInChI=1S/C13H22N4.HI/c1-4-11(2)17-13(14-3)16-10-8-12-7-5-6-9-15-12;/h5-7,9,11H,4,8,10H2,1-3H3,(H2,14,16,17);1H
InChIKeyQSBUUFLLFCNTRE-UHFFFAOYSA-N
XLogP2.21
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 75534590) is 1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCC(C)N/C(=N\C)NCCc1ccccn1.I.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is QSBUUFLLFCNTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4.HI/c1-4-11(2)17-13(14-3)16-10-8-12-7-5-6-9-15-12;/h5-7,9,11H,4,8,10H2,1-3H3,(H2,14,16,17);1H.
What are the key properties of 1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 362.26 g/mol, XLogP of 2.21, 5 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-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 75534590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).