3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide

C21H28N4O — CID 111725649

IUPAC3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(OC)c1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C21H28N4O/c1-3-22-21(24-15-18-9-11-23-20(14-18)26-2)25-12-10-19(16-25)13-17-7-5-4-6-8-17/h4-9,11,14,19H,3,10,12-13,15-16H2,1-2H3,(H,22,24)
InChIKeyWTEFWDBLWPQSPH-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.12
Rot. Bonds6

About 3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide

3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111725649) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111725649
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(OC)c1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C21H28N4O/c1-3-22-21(24-15-18-9-11-23-20(14-18)26-2)25-12-10-19(16-25)13-17-7-5-4-6-8-17/h4-9,11,14,19H,3,10,12-13,15-16H2,1-2H3,(H,22,24)
InChIKeyWTEFWDBLWPQSPH-UHFFFAOYSA-N
XLogP3.12
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
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-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527279
3-benzyl-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111725251
(3R)-N-ethyl-3-hydroxy-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111550452
3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111724939
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111747901
3-benzyl-N-ethyl-N'-[(2-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725118
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962082
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443404
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947611
2-[3-[[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111724971
3-[[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111724768
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide (CID 111725649) is 3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccnc(OC)c1)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is WTEFWDBLWPQSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-3-22-21(24-15-18-9-11-23-20(14-18)26-2)25-12-10-19(16-25)13-17-7-5-4-6-8-17/h4-9,11,14,19H,3,10,12-13,15-16H2,1-2H3,(H,22,24).
What are the key properties of 3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide?
3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 352.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111725649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).