1-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide

C13H26IN3O — CID 119152239

IUPAC1-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCC1(C/N=C(\N)NCC2CCC2)CCOCC1.I
InChIInChI=1S/C13H25N3O.HI/c1-13(5-7-17-8-6-13)10-16-12(14)15-9-11-3-2-4-11;/h11H,2-10H2,1H3,(H3,14,15,16);1H
InChIKeyBWMUCYMMZCVWJO-UHFFFAOYSA-N
MW367.28 g/mol
LogP2.13
Rot. Bonds4

About 1-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide

1-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 119152239) has the molecular formula C13H26IN3O and a molecular weight of 367.28 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID119152239
Molecular FormulaC13H26IN3O
Molecular Weight367.28 g/mol
Exact Mass367.11
IUPAC Name1-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCC1(C/N=C(\N)NCC2CCC2)CCOCC1.I
InChIInChI=1S/C13H25N3O.HI/c1-13(5-7-17-8-6-13)10-16-12(14)15-9-11-3-2-4-11;/h11H,2-10H2,1H3,(H3,14,15,16);1H
InChIKeyBWMUCYMMZCVWJO-UHFFFAOYSA-N
XLogP2.13
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 52.13
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-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide (CID 119152239) is 1-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide is CC1(C/N=C(\N)NCC2CCC2)CCOCC1.I.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is BWMUCYMMZCVWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O.HI/c1-13(5-7-17-8-6-13)10-16-12(14)15-9-11-3-2-4-11;/h11H,2-10H2,1H3,(H3,14,15,16);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 367.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119152239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).