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

C22H38IN5O — CID 111726636

IUPACN-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN(CC)Cc1ccccc1CN/C(=N/C)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C22H37N5O.HI/c1-4-25(5-2)17-20-9-7-6-8-19(20)16-24-22(23-3)27-11-10-21(18-27)26-12-14-28-15-13-26;/h6-9,21H,4-5,10-18H2,1-3H3,(H,23,24);1H
InChIKeyLXGKAJNEGYNSFK-UHFFFAOYSA-N
MW515.48 g/mol
LogP2.63
Rot. Bonds7

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

N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111726636) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111726636
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC NameN-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN(CC)Cc1ccccc1CN/C(=N/C)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C22H37N5O.HI/c1-4-25(5-2)17-20-9-7-6-8-19(20)16-24-22(23-3)27-11-10-21(18-27)26-12-14-28-15-13-26;/h6-9,21H,4-5,10-18H2,1-3H3,(H,23,24);1H
InChIKeyLXGKAJNEGYNSFK-UHFFFAOYSA-N
XLogP2.63
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 52.63
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-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727932
N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726377
N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728170
N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727886
N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119142670
N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725875
N'-methyl-3-morpholin-4-yl-N-(pyridin-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111726700
N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119157007
N-[(3-fluorophenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727014
2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111727410
N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111993754
N-[(2,4-dimethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728140

Frequently Asked Questions

What is the IUPAC name of N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111726636) is N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is CCN(CC)Cc1ccccc1CN/C(=N/C)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is LXGKAJNEGYNSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-4-25(5-2)17-20-9-7-6-8-19(20)16-24-22(23-3)27-11-10-21(18-27)26-12-14-28-15-13-26;/h6-9,21H,4-5,10-18H2,1-3H3,(H,23,24);1H.
What are the key properties of N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111726636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).