N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C18H27F2IN4O2 — CID 111727496

IUPACN-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OC(F)F)c1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C18H26F2N4O2.HI/c1-21-18(22-12-14-3-2-4-16(11-14)26-17(19)20)24-6-5-15(13-24)23-7-9-25-10-8-23;/h2-4,11,15,17H,5-10,12-13H2,1H3,(H,21,22);1H
InChIKeyKZFDUNVSCUFKQY-UHFFFAOYSA-N
MW496.34 g/mol
LogP2.39
Rot. Bonds5

About N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111727496) has the molecular formula C18H27F2IN4O2 and a molecular weight of 496.34 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111727496
Molecular FormulaC18H27F2IN4O2
Molecular Weight496.34 g/mol
Exact Mass496.11
IUPAC NameN-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OC(F)F)c1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C18H26F2N4O2.HI/c1-21-18(22-12-14-3-2-4-16(11-14)26-17(19)20)24-6-5-15(13-24)23-7-9-25-10-8-23;/h2-4,11,15,17H,5-10,12-13H2,1H3,(H,21,22);1H
InChIKeyKZFDUNVSCUFKQY-UHFFFAOYSA-N
XLogP2.39
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-fluorophenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727014
N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727013
N-[(3-cyanophenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727573
N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726377
N-[(3-fluoro-4-methylphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726634
4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111726300
N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527193
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727898
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727040
N'-methyl-3-morpholin-4-yl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 119142763
N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448866
N,N-dimethyl-4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111727786

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111727496) is N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(OC(F)F)c1)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is KZFDUNVSCUFKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O2.HI/c1-21-18(22-12-14-3-2-4-16(11-14)26-17(19)20)24-6-5-15(13-24)23-7-9-25-10-8-23;/h2-4,11,15,17H,5-10,12-13H2,1H3,(H,21,22);1H.
What are the key properties of N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 496.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111727496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).