3-(2,5-dihydropyrrol-1-yl)-N-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C21H31FIN5O — CID 119160787

IUPAC3-(2,5-dihydropyrrol-1-yl)-N-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cc(F)ccc1N1CCOCC1)N1CCC(N2CC=CC2)C1.I
InChIInChI=1S/C21H30FN5O.HI/c1-23-21(27-9-6-19(16-27)25-7-2-3-8-25)24-15-17-14-18(22)4-5-20(17)26-10-12-28-13-11-26;/h2-5,14,19H,6-13,15-16H2,1H3,(H,23,24);1H
InChIKeyWOQZQJFTAIVGNF-UHFFFAOYSA-N
MW515.42 g/mol
LogP2.30
Rot. Bonds4

About 3-(2,5-dihydropyrrol-1-yl)-N-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

3-(2,5-dihydropyrrol-1-yl)-N-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119160787) has the molecular formula C21H31FIN5O and a molecular weight of 515.42 g/mol. Its IUPAC name is 3-(2,5-dihydropyrrol-1-yl)-N-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(2,5-dihydropyrrol-1-yl)-N-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119160787
Molecular FormulaC21H31FIN5O
Molecular Weight515.42 g/mol
Exact Mass515.16
IUPAC Name3-(2,5-dihydropyrrol-1-yl)-N-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cc(F)ccc1N1CCOCC1)N1CCC(N2CC=CC2)C1.I
InChIInChI=1S/C21H30FN5O.HI/c1-23-21(27-9-6-19(16-27)25-7-2-3-8-25)24-15-17-14-18(22)4-5-20(17)26-10-12-28-13-11-26;/h2-5,14,19H,6-13,15-16H2,1H3,(H,23,24);1H
InChIKeyWOQZQJFTAIVGNF-UHFFFAOYSA-N
XLogP2.30
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 52.30
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
N-[(2,4-dimethoxyphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728140
N-[2-(4-fluorophenyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726696
N-[(3-fluoro-4-methylphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726634
N'-methyl-3-morpholin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728170
1-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 119141454
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728138
3-(2,5-dihydropyrrol-1-yl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]pyrrolidine-1-carboximidamide
CID 119154284
N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726636
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727898
N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728590

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-N-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-N-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 119160787) is 3-(2,5-dihydropyrrol-1-yl)-N-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(2,5-dihydropyrrol-1-yl)-N-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(2,5-dihydropyrrol-1-yl)-N-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cc(F)ccc1N1CCOCC1)N1CCC(N2CC=CC2)C1.I.
What is the InChIKey of 3-(2,5-dihydropyrrol-1-yl)-N-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is WOQZQJFTAIVGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O.HI/c1-23-21(27-9-6-19(16-27)25-7-2-3-8-25)24-15-17-14-18(22)4-5-20(17)26-10-12-28-13-11-26;/h2-5,14,19H,6-13,15-16H2,1H3,(H,23,24);1H.
What are the key properties of 3-(2,5-dihydropyrrol-1-yl)-N-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
3-(2,5-dihydropyrrol-1-yl)-N-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 515.42 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydropyrrol-1-yl)-N-[(5-fluoro-2-morpholin-4-ylphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119160787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).