N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C23H40IN5O2 — CID 111727932

IUPACN-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN(CC)CCOc1ccccc1CN/C(=N/C)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C23H39N5O2.HI/c1-4-26(5-2)12-17-30-22-9-7-6-8-20(22)18-25-23(24-3)28-11-10-21(19-28)27-13-15-29-16-14-27;/h6-9,21H,4-5,10-19H2,1-3H3,(H,24,25);1H
InChIKeyGKJFLUHILKPMQM-UHFFFAOYSA-N
MW545.51 g/mol
LogP2.51
Rot. Bonds9

About N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111727932) has the molecular formula C23H40IN5O2 and a molecular weight of 545.51 g/mol. Its IUPAC name is N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111727932
Molecular FormulaC23H40IN5O2
Molecular Weight545.51 g/mol
Exact Mass545.22
IUPAC NameN-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN(CC)CCOc1ccccc1CN/C(=N/C)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C23H39N5O2.HI/c1-4-26(5-2)12-17-30-22-9-7-6-8-20(22)18-25-23(24-3)28-11-10-21(19-28)27-13-15-29-16-14-27;/h6-9,21H,4-5,10-19H2,1-3H3,(H,24,25);1H
InChIKeyGKJFLUHILKPMQM-UHFFFAOYSA-N
XLogP2.51
TPSA52.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727886
N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726636
N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728170
N'-methyl-3-morpholin-4-yl-N-(pyridin-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111726700
N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725875
N'-methyl-3-morpholin-4-yl-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111727905
N-[(2,4-dimethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728140
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053107
N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726377
N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302397
N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119142670
N'-methyl-3-morpholin-4-yl-N-(2-phenoxyethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111727060

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111727932) is N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is CCN(CC)CCOc1ccccc1CN/C(=N/C)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is GKJFLUHILKPMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2.HI/c1-4-26(5-2)12-17-30-22-9-7-6-8-20(22)18-25-23(24-3)28-11-10-21(19-28)27-13-15-29-16-14-27;/h6-9,21H,4-5,10-19H2,1-3H3,(H,24,25);1H.
What are the key properties of N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 545.51 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111727932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).