N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C20H29FIN5O — CID 111997934

IUPACN'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)N1CCC(CN2CCOCC2)C1.I
InChIInChI=1S/C20H28FN5O.HI/c1-2-23-20(24-13-18-11-16(12-22)3-4-19(18)21)26-6-5-17(15-26)14-25-7-9-27-10-8-25;/h3-4,11,17H,2,5-10,13-15H2,1H3,(H,23,24);1H
InChIKeyRASZSEYDFXBUAQ-UHFFFAOYSA-N
MW501.39 g/mol
LogP2.43
Rot. Bonds5

About N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111997934) has the molecular formula C20H29FIN5O and a molecular weight of 501.39 g/mol. Its IUPAC name is N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111997934
Molecular FormulaC20H29FIN5O
Molecular Weight501.39 g/mol
Exact Mass501.14
IUPAC NameN'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)N1CCC(CN2CCOCC2)C1.I
InChIInChI=1S/C20H28FN5O.HI/c1-2-23-20(24-13-18-11-16(12-22)3-4-19(18)21)26-6-5-17(15-26)14-25-7-9-27-10-8-25;/h3-4,11,17H,2,5-10,13-15H2,1H3,(H,23,24);1H
InChIKeyRASZSEYDFXBUAQ-UHFFFAOYSA-N
XLogP2.43
TPSA63.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 52.43
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'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996224
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111993301
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111998158
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111493053
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
CID 111992867
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111493054
N-ethyl-3-(morpholin-4-ylmethyl)-N'-(naphthalen-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111978501
N'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111498835
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747404
N'-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480724
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111498253

Frequently Asked Questions

What is the IUPAC name of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111997934) is N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc(C#N)ccc1F)N1CCC(CN2CCOCC2)C1.I.
What is the InChIKey of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is RASZSEYDFXBUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O.HI/c1-2-23-20(24-13-18-11-16(12-22)3-4-19(18)21)26-6-5-17(15-26)14-25-7-9-27-10-8-25;/h3-4,11,17H,2,5-10,13-15H2,1H3,(H,23,24);1H.
What are the key properties of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 501.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111997934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).