N'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide

C16H23BrIN3O — CID 111077358

IUPACN'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1(c2ccc(Br)cc2)CCC1)N1CCOCC1
InChIInChI=1S/C16H22BrN3O.HI/c17-14-4-2-13(3-5-14)16(6-1-7-16)12-19-15(18)20-8-10-21-11-9-20;/h2-5H,1,6-12H2,(H2,18,19);1H
InChIKeyZIRGYUHBVOEZOZ-UHFFFAOYSA-N
MW480.19 g/mol
LogP3.14
Rot. Bonds3

About N'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide

N'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide (PubChem CID 111077358) has the molecular formula C16H23BrIN3O and a molecular weight of 480.19 g/mol. Its IUPAC name is N'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide
PubChem CID111077358
Molecular FormulaC16H23BrIN3O
Molecular Weight480.19 g/mol
Exact Mass479.01
IUPAC NameN'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1(c2ccc(Br)cc2)CCC1)N1CCOCC1
InChIInChI=1S/C16H22BrN3O.HI/c17-14-4-2-13(3-5-14)16(6-1-7-16)12-19-15(18)20-8-10-21-11-9-20;/h2-5H,1,6-12H2,(H2,18,19);1H
InChIKeyZIRGYUHBVOEZOZ-UHFFFAOYSA-N
XLogP3.14
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.19
LogP ≤ 53.14
H-Bond Donors ≤ 51
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 N'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide (CID 111077358) is N'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide is I.N/C(=N\CC1(c2ccc(Br)cc2)CCC1)N1CCOCC1.
What is the InChIKey of N'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide?
The InChIKey is ZIRGYUHBVOEZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O.HI/c17-14-4-2-13(3-5-14)16(6-1-7-16)12-19-15(18)20-8-10-21-11-9-20;/h2-5H,1,6-12H2,(H2,18,19);1H.
What are the key properties of N'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide?
N'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide has a molecular weight of 480.19 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111077358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).