N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide

C21H33FN4O — CID 111996315

IUPACN-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccccc1F)N1CCC(CN2CCCCC2)C1
InChIInChI=1S/C21H33FN4O/c1-2-23-21(24-14-20(27)18-8-4-5-9-19(18)22)26-13-10-17(16-26)15-25-11-6-3-7-12-25/h4-5,8-9,17,20,27H,2-3,6-7,10-16H2,1H3,(H,23,24)
InChIKeyYYEZPOIGJFYWOV-UHFFFAOYSA-N
MW376.52 g/mol
LogP2.63
Rot. Bonds6

About N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide

N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 111996315) has the molecular formula C21H33FN4O and a molecular weight of 376.52 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
PubChem CID111996315
Molecular FormulaC21H33FN4O
Molecular Weight376.52 g/mol
Exact Mass376.26
IUPAC NameN-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccccc1F)N1CCC(CN2CCCCC2)C1
InChIInChI=1S/C21H33FN4O/c1-2-23-21(24-14-20(27)18-8-4-5-9-19(18)22)26-13-10-17(16-26)15-25-11-6-3-7-12-25/h4-5,8-9,17,20,27H,2-3,6-7,10-16H2,1H3,(H,23,24)
InChIKeyYYEZPOIGJFYWOV-UHFFFAOYSA-N
XLogP2.63
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 111995949
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996048
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111995515
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996050
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111994717
N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111378895
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300743
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415712
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450352
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111979740
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205502
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489867

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide (CID 111996315) is N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC(O)c1ccccc1F)N1CCC(CN2CCCCC2)C1.
What is the InChIKey of N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is YYEZPOIGJFYWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O/c1-2-23-21(24-14-20(27)18-8-4-5-9-19(18)22)26-13-10-17(16-26)15-25-11-6-3-7-12-25/h4-5,8-9,17,20,27H,2-3,6-7,10-16H2,1H3,(H,23,24).
What are the key properties of N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 376.52 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111996315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).