N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide

C22H37IN4O — CID 111739127

IUPACN-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN1CC(C)OC(C)C1)N1CCC(C)(C)C1.I
InChIInChI=1S/C22H36N4O.HI/c1-17-13-25(14-18(2)27-17)15-20-9-7-6-8-19(20)12-24-21(23-5)26-11-10-22(3,4)16-26;/h6-9,17-18H,10-16H2,1-5H3,(H,23,24);1H
InChIKeyRKFIZOYFXDUKIT-UHFFFAOYSA-N
MW500.47 g/mol
LogP3.72
Rot. Bonds4

About N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide

N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111739127) has the molecular formula C22H37IN4O and a molecular weight of 500.47 g/mol. Its IUPAC name is N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111739127
Molecular FormulaC22H37IN4O
Molecular Weight500.47 g/mol
Exact Mass500.20
IUPAC NameN-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN1CC(C)OC(C)C1)N1CCC(C)(C)C1.I
InChIInChI=1S/C22H36N4O.HI/c1-17-13-25(14-18(2)27-17)15-20-9-7-6-8-19(20)12-24-21(23-5)26-11-10-22(3,4)16-26;/h6-9,17-18H,10-16H2,1-5H3,(H,23,24);1H
InChIKeyRKFIZOYFXDUKIT-UHFFFAOYSA-N
XLogP3.72
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 53.72
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-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739128
N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206039
N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219889
N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738824
1-amino-N-[[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]cyclopropane-1-carboxamide
CID 124689810
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359340
N-benzyl-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738646
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265313
2-amino-N-[[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-2-methylpropanamide
CID 124696235
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739639
N-[(2,3-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738665
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977785

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide (CID 111739127) is N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccccc1CN1CC(C)OC(C)C1)N1CCC(C)(C)C1.I.
What is the InChIKey of N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is RKFIZOYFXDUKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O.HI/c1-17-13-25(14-18(2)27-17)15-20-9-7-6-8-19(20)12-24-21(23-5)26-11-10-22(3,4)16-26;/h6-9,17-18H,10-16H2,1-5H3,(H,23,24);1H.
What are the key properties of N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide?
N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111739127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).