(3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide

C21H28N4O3 — CID 111549822

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OCCOc2ccccc2)nc1)N1CC[C@@H](O)C1
InChIInChI=1S/C21H28N4O3/c1-2-22-21(25-11-10-18(26)16-25)24-15-17-8-9-20(23-14-17)28-13-12-27-19-6-4-3-5-7-19/h3-9,14,18,26H,2,10-13,15-16H2,1H3,(H,22,24)/t18-/m1/s1
InChIKeyZVDWZYDTNBEVGS-GOSISDBHSA-N
MW384.48 g/mol
LogP2.07
Rot. Bonds8

About (3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide

(3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111549822) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111549822
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OCCOc2ccccc2)nc1)N1CC[C@@H](O)C1
InChIInChI=1S/C21H28N4O3/c1-2-22-21(25-11-10-18(26)16-25)24-15-17-8-9-20(23-14-17)28-13-12-27-19-6-4-3-5-7-19/h3-9,14,18,26H,2,10-13,15-16H2,1H3,(H,22,24)/t18-/m1/s1
InChIKeyZVDWZYDTNBEVGS-GOSISDBHSA-N
XLogP2.07
TPSA79.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-ethyl-3-hydroxy-N'-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111550932
N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724401
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551439
N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111732303
(3R)-N-ethyl-3-hydroxy-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111551496
(3R)-N-ethyl-3-hydroxy-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549887
(3R)-N-ethyl-3-hydroxy-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111551498
(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'-[2-(4-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111550320
(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551016
(3R)-N'-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550647
(3R)-N-ethyl-3-hydroxy-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111550452

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide (CID 111549822) is (3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(OCCOc2ccccc2)nc1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is ZVDWZYDTNBEVGS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-2-22-21(25-11-10-18(26)16-25)24-15-17-8-9-20(23-14-17)28-13-12-27-19-6-4-3-5-7-19/h3-9,14,18,26H,2,10-13,15-16H2,1H3,(H,22,24)/t18-/m1/s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide?
(3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 384.48 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111549822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).