N'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide;hydroiodide

C16H22F2IN3O2 — CID 120663235

IUPACN'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
SMILESCC1CN(/C(N)=N/[C@@H]2C[C@H]2c2ccc(OC(F)F)cc2)CCO1.I
InChIInChI=1S/C16H21F2N3O2.HI/c1-10-9-21(6-7-22-10)16(19)20-14-8-13(14)11-2-4-12(5-3-11)23-15(17)18;/h2-5,10,13-15H,6-9H2,1H3,(H2,19,20);1H/t10?,13-,14+;/m0./s1
InChIKeyFLLIUFIMJVCVCH-BDLHKAMBSA-N
MW453.27 g/mol
LogP2.80
Rot. Bonds4

About N'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide;hydroiodide

N'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide;hydroiodide (PubChem CID 120663235) has the molecular formula C16H22F2IN3O2 and a molecular weight of 453.27 g/mol. Its IUPAC name is N'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
PubChem CID120663235
Molecular FormulaC16H22F2IN3O2
Molecular Weight453.27 g/mol
Exact Mass453.07
IUPAC NameN'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
SMILESCC1CN(/C(N)=N/[C@@H]2C[C@H]2c2ccc(OC(F)F)cc2)CCO1.I
InChIInChI=1S/C16H21F2N3O2.HI/c1-10-9-21(6-7-22-10)16(19)20-14-8-13(14)11-2-4-12(5-3-11)23-15(17)18;/h2-5,10,13-15H,6-9H2,1H3,(H2,19,20);1H/t10?,13-,14+;/m0./s1
InChIKeyFLLIUFIMJVCVCH-BDLHKAMBSA-N
XLogP2.80
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

N'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide
CID 120663236
N'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide
CID 120671174
N'-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide
CID 120671238
2-methyl-N'-(2-methylcyclobutyl)morpholine-4-carboximidamide;hydroiodide
CID 120974006
N'-[(2S)-2-(4-chlorophenoxy)propyl]-2-methylmorpholine-4-carboximidamide
CID 120662236
N'-[3-(3,5-difluorophenyl)cyclobutyl]-2-methylmorpholine-4-carboximidamide
CID 120671753
2-methyl-N'-(2-oxabicyclo[4.2.0]octan-7-yl)morpholine-4-carboximidamide
CID 120662194
N'-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboximidamide
CID 122097958
N'-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120606097
N'-[2-(4-bromophenyl)cyclopropyl]piperidine-1-carboximidamide;hydroiodide
CID 111096242
N'-[(1R,2S,3S)-2-methyl-3-phenylcyclobutyl]morpholine-4-carboximidamide
CID 99849055
N'-[2-(3-fluorophenyl)cyclopropyl]morpholine-4-carboximidamide;hydroiodide
CID 119120458

Frequently Asked Questions

What is the IUPAC name of N'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide;hydroiodide (CID 120663235) is N'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide;hydroiodide is CC1CN(/C(N)=N/[C@@H]2C[C@H]2c2ccc(OC(F)F)cc2)CCO1.I.
What is the InChIKey of N'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?
The InChIKey is FLLIUFIMJVCVCH-BDLHKAMBSA-N. The full InChI is InChI=1S/C16H21F2N3O2.HI/c1-10-9-21(6-7-22-10)16(19)20-14-8-13(14)11-2-4-12(5-3-11)23-15(17)18;/h2-5,10,13-15H,6-9H2,1H3,(H2,19,20);1H/t10?,13-,14+;/m0./s1.
What are the key properties of N'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?
N'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide;hydroiodide has a molecular weight of 453.27 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R,2S)-2-[4-(difluoromethoxy)phenyl]cyclopropyl]-2-methylmorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 120663235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).