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

C21H36IN5O — CID 111727280

IUPACN'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C21H35N5O.HI/c1-4-22-21(23-15-18-6-5-7-19(14-18)16-24(2)3)26-9-8-20(17-26)25-10-12-27-13-11-25;/h5-7,14,20H,4,8-13,15-17H2,1-3H3,(H,22,23);1H
InChIKeyTWSJALREOXUNQA-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.24
Rot. Bonds6

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

N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111727280) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111727280
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC NameN'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C21H35N5O.HI/c1-4-22-21(23-15-18-6-5-7-19(14-18)16-24(2)3)26-9-8-20(17-26)25-10-12-27-13-11-25;/h5-7,14,20H,4,8-13,15-17H2,1-3H3,(H,22,23);1H
InChIKeyTWSJALREOXUNQA-UHFFFAOYSA-N
XLogP2.24
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.24
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-ethyl-3-morpholin-4-yl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111727370
N-ethyl-3-morpholin-4-yl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111727371
N-ethyl-N'-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726484
N-ethyl-N'-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726485
N'-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726492
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727713
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728046
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727276
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726547
N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726941
N-ethyl-3-morpholin-4-yl-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728358
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727277

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111727280) is N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(CN(C)C)c1)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is TWSJALREOXUNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-4-22-21(23-15-18-6-5-7-19(14-18)16-24(2)3)26-9-8-20(17-26)25-10-12-27-13-11-25;/h5-7,14,20H,4,8-13,15-17H2,1-3H3,(H,22,23);1H.
What are the key properties of N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?
N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111727280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).