(3R)-N-ethyl-3-hydroxy-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C20H27IN4O2 — CID 111549887

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCc2ccccn2)cc1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C20H26N4O2.HI/c1-2-21-20(24-12-10-18(25)14-24)23-13-16-6-8-19(9-7-16)26-15-17-5-3-4-11-22-17;/h3-9,11,18,25H,2,10,12-15H2,1H3,(H,21,23);1H/t18-;/m1./s1
InChIKeyREKTZUGTQLQQRF-GMUIIQOCSA-N
MW482.37 g/mol
LogP2.81
Rot. Bonds6

About (3R)-N-ethyl-3-hydroxy-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

(3R)-N-ethyl-3-hydroxy-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111549887) has the molecular formula C20H27IN4O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111549887
Molecular FormulaC20H27IN4O2
Molecular Weight482.37 g/mol
Exact Mass482.12
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCc2ccccn2)cc1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C20H26N4O2.HI/c1-2-21-20(24-12-10-18(25)14-24)23-13-16-6-8-19(9-7-16)26-15-17-5-3-4-11-22-17;/h3-9,11,18,25H,2,10,12-15H2,1H3,(H,21,23);1H/t18-;/m1./s1
InChIKeyREKTZUGTQLQQRF-GMUIIQOCSA-N
XLogP2.81
TPSA69.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
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-methyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111145063
4-ethoxy-N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111958653
N-ethyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205393
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550603
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551439
1-cyclopropyl-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110987663
(3R)-N-ethyl-3-hydroxy-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551107
(3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111549822
1-cyclopentyl-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110989574
(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551016
(3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550497
4-methyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110920328

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111549887) is (3R)-N-ethyl-3-hydroxy-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(OCc2ccccn2)cc1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is REKTZUGTQLQQRF-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H26N4O2.HI/c1-2-21-20(24-12-10-18(25)14-24)23-13-16-6-8-19(9-7-16)26-15-17-5-3-4-11-22-17;/h3-9,11,18,25H,2,10,12-15H2,1H3,(H,21,23);1H/t18-;/m1./s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N-ethyl-3-hydroxy-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 482.37 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-hydroxy-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111549887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).