(3R)-N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

C17H27FN4O — CID 111551390

IUPAC(3R)-N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(c1cccc(F)c1)N(C)C)N1CC[C@@H](O)C1
InChIInChI=1S/C17H27FN4O/c1-4-19-17(22-9-8-15(23)12-22)20-11-16(21(2)3)13-6-5-7-14(18)10-13/h5-7,10,15-16,23H,4,8-9,11-12H2,1-3H3,(H,19,20)/t15-,16?/m1/s1
InChIKeyRTPBPRCVOLNKJQ-AAFJCEBUSA-N
MW322.43 g/mol
LogP1.46
Rot. Bonds5

About (3R)-N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

(3R)-N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 111551390) has the molecular formula C17H27FN4O and a molecular weight of 322.43 g/mol. Its IUPAC name is (3R)-N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID111551390
Molecular FormulaC17H27FN4O
Molecular Weight322.43 g/mol
Exact Mass322.22
IUPAC Name(3R)-N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(c1cccc(F)c1)N(C)C)N1CC[C@@H](O)C1
InChIInChI=1S/C17H27FN4O/c1-4-19-17(22-9-8-15(23)12-22)20-11-16(21(2)3)13-6-5-7-14(18)10-13/h5-7,10,15-16,23H,4,8-9,11-12H2,1-3H3,(H,19,20)/t15-,16?/m1/s1
InChIKeyRTPBPRCVOLNKJQ-AAFJCEBUSA-N
XLogP1.46
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.46
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-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300473
(3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide
CID 111550610
N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110919741
(3R)-N'-[2-(diethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111551455
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]pyrrolidine-1-carboximidamide
CID 111550656
(3R)-N'-(3,3-diphenylpropyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550547
(3R)-N-ethyl-N'-(2-ethylbutyl)-3-hydroxypyrrolidine-1-carboximidamide
CID 111991101
(3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111551447
N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide
CID 111210947
(3R)-N-ethyl-3-hydroxy-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111551224
methyl 1-[N'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253466
N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111029389

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (CID 111551390) is (3R)-N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is CCN/C(=N\CC(c1cccc(F)c1)N(C)C)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is RTPBPRCVOLNKJQ-AAFJCEBUSA-N. The full InChI is InChI=1S/C17H27FN4O/c1-4-19-17(22-9-8-15(23)12-22)20-11-16(21(2)3)13-6-5-7-14(18)10-13/h5-7,10,15-16,23H,4,8-9,11-12H2,1-3H3,(H,19,20)/t15-,16?/m1/s1.
What are the key properties of (3R)-N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
(3R)-N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 322.43 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 111551390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).